178. Z. H. Fu, N. Wang, C. X. Shi, D. Legut, X. Chen, and R. F. Zhang, D. W. Zhang. Two-dimensional Janus transition metal carbide for flexible anode through surface engineering, Applied Surface Science 659, 159944 (2024).

177. Z. R. Liu and R. F. Zhang*. Surfkit: An atomic toolkit for surface modelling with molecular adsorption, Computational Materials Science 240, 112996 (2024).

176. Z. C. Pan, Z. R. Liu, T. F. Xu, D. Legut, and R. F. Zhang*. VASPMATE: an integrated user-interface program for high-throughput first principles calculation through VASP code, Computational Materials Science 233, 112707 (2024).

175. P. Nieves*, S. Arapan, S. H. Zhang, A. P. Kadzielawa, R. F. Zhang, and D. Legut. Automated calculations of exchange magnetostriction, Computational Materials Science 224, 112158 (2023).

174. T. F. Xu, Z. Y. Zheng, D. Legut, and R. F. Zhang*. Dinitrogen bonding induced metal-semiconductor transition leading to ultrastiffening in boron subnitride, Physical Review B 108, L180103 (2023).

173. Z. Yan, Z. R. Liu, B. N. Yao, Q. An, R. F. Zhang, S. J. Zheng*. Effect of amorphous complexions on plastic deformation of nanolayered composites, Scripta Materialia 231, 115470 (2023).

172. B. N. Yao, Z. R. Liu, D. Legut, and R. F. Zhang*. Hybrid potential model with high feasibility and flexibility for metallic and covalent solids, Physical Review B 108, 024108 (2023).

171. Y. Zhang, Z. R. Liu, B. N. Yao, D. Legut, and R. F. Zhang*. Atomic insights into interface-mediated plasticity and engineering principles for heterogenuous serrated interfaces, International Journal of Plasticity 160, 103498 (2023).

170. Y. Shi, B. Wei, D. Legut, S. Y. Du, J. Francisco, and R. F. Zhang*. Highly stable single atom modified MXenes as cathode-active bifunctional Li-CO2 battery, Advanced Functional Materials 32, 2210218 (2022).

169. C. Lin, X. Feng, D. Legut, X. P. Liu*, Z. W. She, R. F. Zhang and Q. F. Zhang*. Discovery of Efficient Visible-light Driven Oxygen Evolution Photocatalysts: Automated High-Throughput Computational Screening of MA2Z4, Advanced Functional Materials 10, 02207415 (2022).

168. Z. Y. Zheng, T. F. Xu, D. Legut, and R. F. Zhang*. High-throughput informed machine learning models for ultrastrong B-N solids, Computational Materials Science 215, 111789 (2022).

167. W. Liu, P. B. Zhai, A. W. Li, B. Wei, K. P. Si, Y. Wei, X. G. Wang, G. D. Zhu, Q. Chen, X. K. Gu, R. F. Zhang, W. Zhou, Y. J. Gong*. Eletrochemical CO2 reduction to ethylene by ultrathin CuO nanoplate arrays, Nature Communications 13, 1877 (2022).

166. T. F. Xu, Z. R. Liu, D. Legut, and R. F. Zhang*. Anomalous bond softening mediated by strain-induced Friedel-like oscillations in BC2N superlattice, Physical Review B 106, L060101 (2022).

165. B. N. Yao, Z. R. Liu, and R. F. Zhang*. EAPOTc: an integrated empirical interatomic potential optimization platform for compound solids, Computational Materials Science 211, 111551 (2022).

164 P. Nieves*, S. Arapan, S. H. Zhang, A. P. Kadzielawa, R. F. Zhang, and D. Legut. MAELAS 2.0: A new version of a computer program for the calculation of Magneto-Elastic properties, Computer Physics Communications 271, 108197 (2022).

163. R.F. Zhang*, T. F. Xu, B. N. Yao, and Z. R. Liu. Perspectives in the new era of materials intelligent design, Materials Lab 1, 220017 (2022).

162. Chunxiao Zhang, Bo Wei, Meiyu Wang, Datong Zhang, Tomoki Uchiyama, Chaoping Liang, Libao Chen, Yoshiharu Uchimoto, Ruifeng Zhang*, Peng Wang* and Weifeng Wei*. Regulating Oxygen Covalent Electron Localization to Enhance Anionic Redox Reversibility of Lithium-rich Layered Oxide Cathodes, Energy Storage Materials 46, 512 (2022).

161. Penghua Liang, Tengfei Xu, Kongjun Zhu*, Yu Rao, Hongjuan Zheng, Meng Wu, Jiatao Chen, Jinsong Liu, Kang. Yan, Jing Wang, Ruifeng Zhang*. Heterogeneous interface-boosted zinc storage of H2V3O8 nanowire/Ti3C2Tx MXene composite toward high-rate and long cycle lifespan aqueous zinc-ion batteries. Energy Storage Materials 50, 63 (2022).

160. S. J. Zheng*, Z. Yan, X. F. Kong, and Ruifeng Zhang*. Interface Modifications on Strength and Plasticity of Nanolayered Metallic Composites, Acta Metall Sin, 2022, 58(6): 709-725.

159 Z. Yan, Z. R. Liu, X. F. Kong, B. N. Yao, Q. An, S. M. Jiang, R. F. Zhang*, I. J. Beyerlein, and S. J. Zheng*. Effect of void morphology on void facilitated plasticity in irradiated Cu/Nb metallic nanolayered composites, Journal of Nuclear Materials 558, 153380 (2022).

158. Z. R. Liu, B. N. Yao, and R. F. Zhang*. SPaMD Studio: An integrated platform for atomistic modeling, simulation, analysis and visualization, Computational Materials Science 210, 111027 (2022)

157. X. P. Shen, B. N. Yao, Z. R. Liu, D. Legut, H. J. Zhang* and R. F. Zhang*. Mechanistic insights into interface-facilitated dislocation nucleation and phase transformation at semicoherent bimetal interfaces, International Journal of Plasticity 146, 103105 (2021).

156. C. X. Zhang#, B. Wei#, W. J. Jiang, M. Y. Wang*, W. Hu*, C. P. Liang, T. S. Wang, L. B. Chen, R. F. Zhang*, P. Wang and W. F. Wei*. Insights into the Enhanced Structural and Thermal Stabilities of Nb-Substituted Lithium-Rich Layered Oxide Cathodes, ACS Applied Materials & Interfaces 13, 45619 (2021).

155. Y. Z. Li#, B. Wei#, M. H. Zhu, J. C. Chen, Q. K. Jiang, B. Yang, Y. Hou, L. C. Lei, Z. J. Li*, R. F. Zhang*, and Y. Y. Lu*. Synergistic effect of atomically dispersed Ni-Zn pair sites for enhanced CO2 electroreduction, Advanced Materials 33, 2102212 (2021).

154. X. X. Dong, B. Wei, D. Legut, H. J. Zhang* and R. F. Zhang*. Electrochemical Pourbaix diagrams of Mg-Zn alloys from first principles calculations and experimental thermodynamical data, Physical Chemistry Chemical Physics 23, 19602 (2021).

153. Y. T. Gu, B. Wei, D. Legut, Z. H. Fu, S. Y. Du, H. J. Zhang, J. S. Francisco, and R. F. Zhang*. Single atom-modified hybrid transition metal carbides as efficient hydrogen evolution reaction catalysts, Advanced Functional Materials 31, 2104285 (2021).

152. B. Wei, Z. H. Fu, D. Legut, T. C. Germann, S. Y. Du, H. J. Zhang, J. S. Francisco, and R. F. Zhang*. Rational Design of Highly Stable and Active MXene-Based Bifunctional ORR/OER Double-atom Catalysts, Advanced Materials 33, 2102595 (2021).

151. B. N. Yao, Z. R. Liu, and R. F. Zhang*. EAPOTs: an integrated empirical interatomic potential optimization platform for single elemental solids, Computational Materials Science 197, 110626 (2021).

150. T. F. Xu, S. H. Zhang, D. Legut, S. Veprek, and R. F. Zhang*. Revealing the pressure-induced softening/weakening mechanism in representative covalent materials, Chinese Physical Letters 38, 056101 (2021).

149. Z. Y. Jiao, J. M. Wang*, Z. H. Fu, R. F. Zhang, and C. B. Jiang*. Magnetocrystalline anisotropy regulations in bulk L10-MnGa alloys by tailoring the tetragonal lattice parameter c: Selectively alloying Al and C atoms. Journal of Alloys and Compounds 881, 160646 (2021).

148. B. Wei, D. Legut, S. Sun, H. T. Wang, Z. Z. Shi, H. J. Zhang, and R. F. Zhang*. Synergistic effect of solute and strain on the electrochemical degradation in representative Zn-based and Mg-based alloys, Corrosion Science 188, 109539 (2021).

147. T. J. Chen, Z. H. Fu, Y. Y. Wu, Y. C. Xu, Y. Xiao, J. M. Wang, R. F. Zhang, and C. B. Jiang. Gaint heterogenous magnetostriction induced by charge accumulation mediated nanoinclusion formation in dual-phase nanostructured systems, Acta Materialia 213, 116975 (2021).

146. P. Nieves*, S. Arapan, S. H. Zhang, A. P. Kadzielawa, R. F. Zhang, and D. Legut. MAELAS: Magneto-Elastic properties calculation via computational high-throughput approach, Computer Physics Communications 264, 107964 (2021).

145. Feifei Zhang, Hang Zhang, Manohar Salla, Ning Qin, Mengqi Gao, Ya Ji, Shiqiang Huang, Sisi Wu, Ruifeng Zhang, Zhouguang Lu*, and Qing Wang* Decoupled Redox Catalytic Hydrogen Production with a Robust Electrolyte-Borne Electron and Proton Carrier, Journal of the American Chemical Society 143, 223−231 (2021).

144. B. N. Yao, Z. R. Liu, D. Legut, X. F. Kong, T. C. Germann, H. J. Zhang* and R. F. Zhang*. Cooperative role of stacking fault energies on dislocation nucleation at bimetal interface through tunable potentials, Computational Materials Science 193, 110416 (2021).

143. B. Wei, D. Legut, S. Sun, H. T. Wang, T. C. Germann, Z. Z. Shi, H. J. Zhang*, and R. F. Zhang*. An improved electrochemical model for strain dependent electrochemical polarization and corrosion kinetics, Materials & Design 202, 109555 (2021).

142. B. Wei, Z. H. Fu, D. Legut, Q. F. Zhang, S. Y. Du, H. J. Zhang*, Joseph S. Francisco, and R. F. Zhang*. Two-Dimensional Carbonitride MXenes as Efficient Electrocatalyst for Hydrogen Evolution, The Journal of Physical Chemistry C 125, 4477 (2021).

141. C. J. Wang, Z. R. Liu, B. N. Yao, X. F. Kong, D. Legut, R. F. Zhang*, and Y. Deng*. Effects of hydrogen clusters on interface facilitated plasticity at semicoherent bimetal interfaces, Scripta Materialia 190, 63 (2021).

140. T. Xiong, W. F. Yang, S. J. Zheng*, Z. R. Liu, Y. P. Lu, R. F. Zhang*, Y. T. Zhou, X. H. Shao, B. Zhang, J. Wang, F. X. Yin, P. K. Liaw*, and X. L. Ma*. Faceted Kurdjumov-Sachs interface-induced slip continuity in the eutectic high-entropy alloy, AlCoCrFeNi2.1, Journal of Materials Science & Technology 65, 216 (2021).

139. Q. Zhang, C. J. Wang, H. J. Zhang, Z. R. Liu, S. H. Zhang, D. Legut, S. Veprek and R. F. Zhang*. Designing ultrahard nanostructured diamond through internal defects and interface engineering at different length scales, Carbon 170, 394 (2020).

138. Wenjun Jiang, Chunxiao Zhang, Yuzhang Feng, Bo Wei, Libao Chen, Ruifeng Zhang*, Douglas Ivey, Peng Wang*, Weifeng Wei*. Achieving High Structure and Voltage Stability in Cobalt-free Li-Rich Layered Oxide Cathodes via Selective Dual-Cation Doping. Energy Storage Materials 32, 37 (2020).

137. C. Zhang, Z. H. Fu, Q. Zhao, Z. G. Du, R. F. Zhang, and S. M. Li*. Single-atom-Ni-decorated, nitrogen-doped carbon layers for efficient electrocatalytic CO2 reduction reaction, Electrochemistry Communications 116, 106758 (2020).

136. H. T. Wang*, J. W. Ding, R. F. Zhang, and E. H. Han. Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water, International Journal of Electrochemical Science 15, 8662 (2020).

135. C. J. Wang, B. N. Yao, Z. R. Liu, X. F. Kong, D. Legut, R. F. Zhang*, and Y. Deng*. Effect of solutes on dislocation nucleation and interface sliding of bimetal semi-coherent interface, International Journal of Plasticity 131, 102725 (2020).

134. M. H. Zhang, X. J. Chen, J. W. Xiao, M. Q. Tai, D. Legut, J. C. Shi, J. L. Qu, Q. Zhang, X. Li, L. Chen, R. F. Zhang, H. Lin, Q. F. Zhang. Suppressed phase transition of Rb/K incorporated inorganic perovskite with a water-repelling surface, NanoScale 12, 6571 (2020).

133. X. F. Kong, N. Gao, I. J. Beyerlein, B. N. Yao, S. J. Zheng*, X. L. Ma, D. Legut, T. C. Germann, H. J. Zhang and R. F. Zhang*. Interface facilitated transformation of voids directly into stacking fault tetrahedra, Acta Materialia 188, 1 (2020).

132. S. H. Zhang, Q. Zhang, Z. R. Liu, D. Legut, T. C. Germann, S. Veprek, H. J. Zhang* and R. F. Zhang*. Ultrastrong π-bonded interface as ductile plastic flow channel in nanostructured diamond, ACS Applied Materials & Interfaces 12, 4135 (2020).

131. J. W. Xiao, D. Legut, W. D. Luo, X. P. Liu, R. F. Zhang and Q. F. Zhang. Modulating super-exchange strength to achieve robust ferromagnetic couplings in two-dimensional semiconductors, Physical Review B 101, 014431 (2020).

130. H. Yang, L. G. Zhu, R. F. Zhang, J. Zhou, and Z. M. Sun. Influence of high stacking-fault energy on the dissociation mechanisms of misfit dislocations at semi-coherent interfaces, International Journal of Plasticity 126, 102610 (2020).

129. S. H. Zhang, D. Legut, T. C. Germann, S. Veprek, H. J. Zhang and R. F. Zhang*. Plastic flow between nanometer-spaced planar defects in nanostructured diamond and boron nitride, Physical Review B 101, 014104 (2020).

128. Z. R. Liu, B. N. Yao, D. Legut, X. F. Kong, T. C. Germann, H. J. Zhang* and R. F. Zhang*. Mechanistic understanding of the size effect on shock facilitated dislocation nucleation at semicoherent interfaces, Scripta Materialia 178, 457 (2020).

127. H. Yang, L. G. Zhu, R. F. Zhang, J. Zhou, and Z. M. Sun. Shearing dominated by the coupling of the interfacial misfit and atomic bonding at the FCC(111) semi-coherent interfaces, Materials & Design 186, 108294 (2020).

126. B. N. Yao and R. F. Zhang*. AADIS: Atomistic Analyzer for dislocation character and distributions, Computer Physics Communications 247, 106857 (2020).

125. Z. H. Fu, N. Wang, D. Legut, C. Si, Q. F. Zhang, S. Y. Du, T. C. Germann, J. S. Francisco* and R. F. Zhang*. Rational design of flexible two-dimensional MXenes with multiple functionalities, Chemical Reviews 119, 11980-12031(2019)

124. R. F. Zhang*, S. H. Zhang, Y. Q. Guo, Z. H. Fu, D. Legut, T. C. Germann, and S. Veprek. First principles design of strong solids: approaches and applications, Physics Reports 826, 1-49 (2019).

123. X. Zhang, Z. H. Fu, X. Q. Wang, F. B. Meng, R. Wei, Y. Li, X. F. Liu, R. F. Zhang, and S. Y. Du. High-performance microwave absorption of hierarchical graphene-based and MWCNT-based full carbon nanostructure, Applied Surface Science 493, 541 (2019).

122. Z. Y. Jiao, Z. H. Fu, J. M. Wang, R. F. Zhang, and C. B. Jiang. Uniaxial magnetocrystalline anisotropy of tetragonal MnxGa100-x(50<=x<75) alloys, Journal of Magnetism and Magnetic Materials 489, 165308 (2019).

121. X. P. Liu, D. Legut, R. F. Zhang, T. S. Wang, Y. C. Fan, and Q. F. Zhang*. Tunable magnetic order in transition metal doped, layered, and anisotropic Bi2O2Se: Competition between exchange interaction mechanisms, Physical Review B 100, 054438 (2019).

120. Z. H. Fu, Z. R. Liu, D. Legut, T. C. Germann, C. Si, S. Y. Du, J. S. Francisco, and R. F. Zhang*. Designing flexible quantum spin hall insulators through 2D ordered hybrid transition metal carbides, The Journal of Physical Chemistry C 123, 20664 (2019).

119. Y. Q. Guo, S. H. Zhang, I. J. Beyerlein, D. Legut, S. L. Shang, Z. K. Liu, and R. F. Zhang*. Synergetic effect of solute and strain on strengthening of Zn-based and Mg-based alloys, Acta Materialia 181, 423 (2019).

118. Y. Q. Guo, S. H. Zhang, B. Wei, D. Legut, T. C. Germann, H. J. Zhang, and R. F. Zhang*. Generalized scaling rule for solid solution strengthening in Zn-based alloys: a comparison with Mg-based alloys, Physical Chemistry Chemical Physics 21, 22629 (2019).

117. N. Wang, Z. H. Fu, D. Legut, T. C. Germann, and R. F. Zhang*. Designing ultrastrong 5d transition metal diborides with excellent stability for harsh service environments, Physical Chemistry Chemical Physics 21, 16095 (2019).

116. S. H. Zhang, D. Legut, and R. F. Zhang*. PNADIS: An automated Peierls-Nabarro Analyzer for DISlocation core structure and slip resistance, Computer Physics Communications 240, 60 (2019).

115. Z. H. Fu, T. G. Bi, S. H. Zhang, S. Chen, E. Zurek, D. Legut, T. C. Germann, T. Lookman, and R. F. Zhang*. Anchoring effect of distorted octahedra on the stability and strength of platinum metal pernitrides, Physical Review Materials 3, 013603 (2019).

114. S. H. Zhang, Z. H. Fu, and R. F. Zhang*. ADAIS: Automatic Derivation for Anisotropic Ideal Strengths by means of high throughput first principles computations, Computer Physics Communications 238, 244 (2019).

113. X. F. Kong, I. J. Beyerlein, Z. R. Liu, B. N. Yao, D. Legut, T. C. Germann, and R. F. Zhang*. Stronger and more failure resistant with three dimensional serrated bimetal interfaces, Acta Materialia 166, 231 (2019).

112. J. Zhu, P. Li, X. Chen, D. Legut, Y. Fan, R. F. Zhang, Y. Lu, X. Cheng, and Q. F. Zhang. Rational design of graphitic-inorganic Bi-layer artificial SEI for stable lithium metal anode. Energy Storage Materials 16, 426-433 (2019).

111. Y. Y. Xiao, X. F. Kong, B. N. Yao, D. Legut, T. C. Germann, and R. F. Zhang*. Atomistic insight into the dislocation nucleation at crystalline/crystalline and crystalline/amorphous interfaces, Acta Materialia 162, 255 (2019).

110. S. H. Zhang, X. Zheng, Q. Q. Jin, S. J. Zheng, D. Legut, X. H. Yu*, H. Y. Gou*, Z. H. Fu, Y. Q. Guo, B. M. Yan, C. Peng, C. Q. Jin, T. C. Germann, and R. F. Zhang*. Unprecedented plastic flow channel in γ-B28 through ultrasoft bonds: A challenge to superhardness, Physical Review Materials 2, 123602 (2018)

109. Z. H. Fu, S. H. Zhang, D. Legut, T. C. Germann, C. Si, S. Y. Du, J. S. Francisco, and R. F. Zhang*. Synergetic stabilization and strengthening strategy for two dimensional ordered hybrid transition metal carbides. Physical Chemistry Chemical Physics 20, 29684 (2018).

108. X. Zheng, H. L. Wang, X. H. Yu, J. S. Feng, X. Shen, S. J. Zhang, R. Yang, X. F. Zhou, Y. Xu, R. C. Yu, H. J. Xiang, Z. P. Hu, C. Q. Jin*, R. F. Zhang, S. H. Wei, J. T. Han, Y. S. Zhao, H. Li*, and S. M. Wang. Magnetic origin of phase stability in cubic gamma-MoN, Applied Physics Letters 113, 221901 (2018).

107. S. Chen, Z. H. Fu, H. Zhang, D. Legut, T. C. Germann, Q. F. Zhang, S. Y. Du, J. S. Francisco, and R. F. Zhang*. Surface Electrochemical Stability and Strain-tunable Lithium Storage of Highly Flexible 2D Transition Metal Carbides, Advanced Functional Materials 28, 1804867 (2018).

106. Sisi Xiang, Zhongheng Fu, Weiping Li*, Ya Wei, Jiaming Liu, Huicong Liu, Liqun Zhu, Ruifeng Zhang*, and Haining Chen*. Highly Air-stable Carbon-based α-CsPbI3 Perovskite Solar Cells with Broadened Optical Spectrum. ACS Energy Letters 3, 1824 (2018).

105. Kan Luo, Xianhu Zha, Yuhong Zhou, Zhansheng Guo, Cheng-Te Lin, Qing Huang, Shenghu Zhou, Ruifeng Zhang, and Shiyu Du. First-principles study on the electrical and thermal properties of semiconducting Sc3(CN)F2 MXene, RSC Advances 8, 22452 (2018).

104. S. H. Zhang, D. Legut, Z. H. Fu, T. C. Germann, and R. F. Zhang*. High-throughput screening for novel superhard carbon and boron nitride allotropes with superior stiffness and strength, Carbon 137, 156 (2018).

103. Shuang Zhao, Yuye Wu, Chi Zhang, Jingmin Wang, Zhongheng Fu, Ruifeng Zhang, Chengbao Jiang. Stabilization of τ-phase in carbon-doped MnAl magnetic alloys. Journal of Alloys and Compounds 755, 257 (2018).

102. Z. H. Fu, D. Legut, T. C. Germann, C. Si, S. Y. Du, J. S. Francisco, and R. F. Zhang*. Phonon mediated stabilization and softening of 2D transition metal carbides: case studies of Ti2CO2 and Mo2CO2, Physical Chemistry Chemical Physics 20, 14608 (2018).

101. P. K. Li, J. G. Zhu, A. Handoko, R. F. Zhang, H. T. Wang, D. Legut, X. Wen, Z. H. Fu, Z. W. Seh, and Q. F. Zhang, High-throughput theoretical optimization of the hydrogen evolution reaction on MXenes by transition metal modification, Journal of Materials Chemistry A 6, 4271 (2018).

100. Z. H. Fu, H. Zhang, C. Si, D. Legut, T. C. Germann, Q. F. Zhang, S. Y. Du, J. S. Francisco, and R. F. Zhang*. Mechanistic quantification of thermodynamic stability and mechanical strength for two-dimensional transition metal carbides, The Journal of Physical Chemistry C 122, 4710 (2018).

99. Z. R. Liu and R. F. Zhang*. AACSD: An atomistic analyzer for crystal structure and defects, Computer Physics Communications 222, 229 (2018).

98. X. Y. Chen, X. F. Kong, A. Misra, D. Legut, B. N. Yao, T. C. Germann, and R. F. Zhang*. Effect of dynamic evolution of misfit dislocation patterns on the dislocation nucleation and shear sliding at semi-coherent bimetal interfaces, Acta Materialia 143, 107 (2018).

97. H. Zhang, Z. H. Fu, R. F. Zhang*, Q. F. Zhang, H. Z. Tian, D. Legut, T. C. Germann, Y. Q. Guo, S. Y. Du, and J. S. Francisco*. Designing flexible two-dimensional transition metal carbides with strain-controllable lithium storage, PNAS 114, E11082 (2017).

96. H. Zhang, Z. H. Fu, D. Legut, T. C. Germann and R. F. Zhang*. Stacking stability and sliding mechanism in weakly bonded two-dimensional transition metal carbides by van der Waals force, RSC Advances 7, 55912 (2017).

95. N. Gao, J. C. Chen, R. J. Kurtz, Z. G. Wang, R. F. Zhang, and F. Gao. New understanding of nano-scale interstitial dislocation loops in BCC iron. Journal of Physics: Condens. Mater. 29, 455301 (2017).

94. R. F. Zhang*, X. F. Kong, H. T. Wang, S. H. Zhang, D. Legut, S. H. Sheng, S. Srinivasan, K. Rajan, and T. C. Germann. An informatics guided classification of miscible and immiscible binary alloy systems, Scientific Reports 7, 9577 (2017).

93. S. H. Zhang and R. F. Zhang*. AELAS: Automatic elastic property derivations via high throughput first-principles computation, Computer Physics Communications 220, 403 (2017).

92. H. Z. Tian, Z. W. Seh, K. Yan, Z. H. Fu, Y. Y. Lu, R. F. Zhang, D. Legut, Y. Cui, and Q. F. Zhang. Theoretical Investigation of 2D Layered Materials as Protective Films for Lithium and Sodium Metal Anodes, Advanced Energy Materials 7, 1602528 (2017).

91. S. H. Zhang, I. J. Beyerlein, D. Legut, Z. H. Fu, Z. Zhang, S. L. Shang, Z. K. Liu, T. C. Germann, and R. F. Zhang*. First principles investigation of strain effects on the stacking fault energies, dislocation core structure and Peierls stress of magnesium and its alloys, Physical Review B 95, 224106 (2017).

90. K. Luo, X. H. Zha, Q. Huang, C. T. Lin, R. F. Zhang, and S. Y. Du. Theoretical investigations on helium trapping in the Zr/Ti2AlC interface, Surface & Coatings Technology 322, 19 (2017).

89. T. Ma, H. Li, X. Zheng, S. M. Wang, X. C. Wang, H. Z. Zhao, S. B. Han, R. F. Zhang*, P. W. Zhu*, Y. W. Long, J. G. Cheng, Y. M. Ma, Y. S. Zhao, C. Q. Jin, and X. H. Yu*. Ultrastrong Boron Frameworks in ZrB12: A Highway for Electron Conducting, Advanced Materials 29, 1604003 (2017).

88. K. Liu, R. F. Zhang*, I. J. Beyerlein, X. Y. Chen, H. Yang, and T. C. Germann. Cooperative dissociations of misfit dislocations at bimetal interfaces, APL Materials 4, 111101 (2016).

87. R. F. Zhang*, S. H. Zhang, Z. J. He, J. Jing, and S. H. Sheng. Miedema Calculator: A thermodynamic platform for predicting formation enthalpies of alloys within framework of Miedema’s theory, Computer Physics Communications 209, 58 (2016).

86. Z. H. Fu, Q. F. Zhang*, C. Si, D. Legut, T. C. Germann, T. Lookman, S. Y. Du, J. S. Francisco, and R. F. Zhang*. Stabilization and strengthening effects of functional groups in two-dimensional titanium carbide, Physical Review B 94, 104103 (2016).

85. S. J. Zheng*, R. F. Zhang*, R. Huang, X. L. Ma, T. Taniguchi, Y. Ikuhara, and I. J. Beyerlein. Structure and energetics of nanotwins in cubic boron nitrides, Applied Physics Letters 109, 081901 (2016).

84. Z. Zhang, R. F. Zhang*, D. Legut, D. Q. Li, Z. H. Fu, S. H. Zhang, and H. B. Guo*. Pinning effect of reactive elements on the adhesion energy and adhesive strength of incoherent NiAl/Al2O3 interfaces, Physical Chemistry Chemical Physics 18, 22864 (2016).

83. X. Meng, R. F. Zhang, Z. H. Fu, and Q. F. Zhang*. Domain-dependent Electronic Structure and Optical Absorption Property in Hybrid Organic-inorganic Perovskite, Physical Chemistry Chemical Physics 18, 27358 (2016).

82. R. F. Zhang*, I. J. Beyerlein, S. J. Zheng, S. H. Zhang, A. Stukowski, and T. C. Germann. Manipulating dislocation nucleation and shear resistance of bimetal interfaces by various atomic steps, Acta Materialia 113, 194 (2016).

81. Z. J. He, Z. H. Fu, D. Legut, X. H. Yu, Q. F. Zhang, V. I. Ivashchenko, S. Veprek, and R. F. Zhang*. Tuning lattice stability and mechanical strength of ultraincompressible tungsten carbides by varying the stacking sequence, Physical Review B 93, 184104 (2016).

80. R. F. Zhang*, X. D. Wen, D. Legut, Z. H. Fu, S. Veprek, E. Zurek, and H. K. Mao. Crystal Field Splitting is Limiting the Stability and Strength of Ultraincompressible Orthorhombic Transition Metal Tetraborides, Scientific Reports 6, 23088 (2016).

79. Z. Zhang, Z. H. Fu, R. F. Zhang*, D. Legut, and H. B. Guo*. Anomalous mechanical strengths and shear deformation path of Al2O3 polymorphs with high ionicity, RSC Advances 6, 12885 (2016).

78. S. Srinivasan, S. R. Broderick, R. F. Zhang, A. Mishra, S. B. Sinnott, S. Saxena, J. M. LeBeau, and K. Rajan. Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design, Scientific Reports 5, 17960 (2015).

77. R. F. Zhang*, D. Legut, Z. H. Fu, S. Veprek, Q. F. Zhang, and H. K. Mao. Mechanical strength and electronic instability in ultra-incompressible platinum dinitrides, Physical Review B 92, 104107 (2015).

76. X. H. Yu, R. F. Zhang*, D. Weldon, S. C. Vogel*, J. Z. Zhang, D. W. Brown, Y. B. Wang, H. M. Reiche, S. M. Wang, S. Y. Du, C. Q. Jin, and Y. S. Zhao*. High pressure phase-transformation induced texture evolution and strengthening in zirconium metal: Experiment and modeling, Scientific Reports 5, 12552 (2015).

75. Q. F. Zhang, Y. P. Wang, Z. M. Seh, Z. H. Fu, R. F. Zhang, and Y. Cui. Understanding the Anchoring Effect of Two-Dimensional Layered Materials for Lithium-Sulfur Batteries, Nano Letters 15, 3780 (2015).

74. L. Han, S. M. Wang, J. L. Zhu, S. B. Han, W. M. Li, B. J. Chen, X. C. Wang, X. H. Yu*, B. C. Liu*, R. F. Zhang*, Y. W. Long, J. G. Chen, J. Z. Zhang, Y. S. Zhao, and C. Q. Jin. Hardness, elastic and electronic properties of chromium monoboride, Applied Physics Letters 106, 221902 (2015).

73. R. F. Zhang*, D. Legut, X. D. Wen, S. Veprek, K. Rajan, T. Lookman, H. K. Mao, and Y. S. Zhao. Bond deformation paths and electronic instabilities of ultra-Incompressible transition metal diboride: Case study of OsB2 and IrB2, Physical Review B 90, 094115 (2014).

72. R. F. Zhang* and K. Rajan. Statistically Based Assessment of Formation Enthalpy for Intermetallic Compound, Chemical Physics Letters 612, 177 (2014).

71. R. F. Zhang*, T. C. Germann*, X. Y. Liu, J. Wang and I. J. Beyerlein*. Layer size effect on the shock compression behavior of fcc-bcc nanolaminates, Acta Materialia 79, 74 (2014).

70. A. Hunter*, R. F. Zhang* and I. J. Beyerlein. The core structure of dislocations and their relationship to the material γ-surface, Journal of Applied Physics 115, 134314 (2014).

69. J. Wang, R. F. Zhang, C. Z. Zhou, I. J. Beyerlein and A. Misra. Interface dislocation patterns and dislocation nucleation in face-centered-cubic and body-centered-cubic bicrystal interfaces, International Journal of Plasticity 53, 40 (2014).

68. I. J. Beyerlein, J. Wang and R. F. Zhang. Mapping dislocation nucleation behavior from bimetal interfaces, Acta Materialia 61, 7488 (2013).

67. I. J. Beyerlein, J. Wang and R. F. Zhang. Interface-dependent nucleation in nanostructured layered composites, APL Materials 1, 032112 (2013).

66. S. H. Sheng, R. F. Zhang and S. Veprek. Decomposition mechanism of AlxSiyNz solid solutions and possible mechanism of formation of covalent nc-AlN/Si3N4 nanocomposites, Acta Materialia 61, 4226 (2013).

65. R. F. Zhang*, S. H. Sheng and S. Veprek. Origin of different plastic resistance of transition metal nitrides and carbides: stiffer yet softer, Scripta Materialia 68, 913 (2013).

64. J. Wang, R. F. Zhang, C. Z. Zhou, I. J. Beyerlein and A. Misra. Characterizing interface dislocations by atomically informed Frank-Bilby theory, Journal of Materials Research 28, 1646 (2013).

63. A. Hunter, R. F. Zhang, I. J. Beyerlein, T. C. Germann and M. Koslowski. Dependence of equilibrium stacking fault width in fcc metals on the γ-surface, Modelling and Simulation in Materials Science and Engineering 21, 025015 (2013).

62. R. F. Zhang, T. C. Germann, J. Wang, X. Y. Liu and I. J. Beyerlein. Role of interface structure on the plastic response of Cu/Nb nanolaminates under shock compression: Non-equilibrium molecular dynamics simulations, Scripta Materialia 68, 114 (2013).

61. J. S. Carpenter, S. J. Zheng, R. F. Zhang, S. C. Vogel, I. J. Beyerlein and N. A. Mara. Thermal stability of Cu-Nb nanolamellar composites fabricated via accumulative roll bonding, Philosophical Magazine 43, 718 (2013).

60. I. J. Beyerlein, N. A. Mara, J. Wang, J. S. Carpenter, S. J. Zheng, W. Z. Han, R. F. Zhang, K. Kang, T. Nizolek and T. M. Pollock. Structure-Property-Functionality of Bimetal Interfaces (review), JOM 64, 1192 (2012).

59. J. Wang, K. Kang, R. F. Zhang, S. J. Zheng, I. J. Beyerlein and N. A. Mara. Structure and property of interfaces in ARB Cu/Nb laminated composites, JOM 64, 1208 (2012).

58. S. M. Wang, X. H. Yu, J. Z. Zhang, M. Chen, J. L. Zhu, L. P. Wang, D. W. He, Z. J. Lin, R. F. Zhang, K. Leinenweber and Y. S. Zhao. Experimental invalidation of phase-transition-induced elastic softening in CrN, Physical Review B 86, 064111 (2012).

57. R. F. Zhang, D. Legut, Z. J. Lin,Y. S. Zhao, H. K. Mao and S. Veprek. Stability and strength of transition-metal tetraborides and triborides, Physical Review Letters 108, 255502 (2012).

56. S. M. Wang, X. H. Yu, Z. J. Lin, R. F. Zhang, D. W. He, J. Q. Qin, J. L. Zhu, J. T. Han, L. Wang, H. K. Mao, J. Z. Zhang and Y. S. Zhao. Synthesis, crystal structure, and elastic properties of novel tungsten nitrides, Chemistry of Materials 24, 3023 (2012).

55. R. F. Zhang, J. Wang, I. J. Beyerlein, A. Misra and T. C. Germann. Atomic-scale study of nucleation of dislocations from fcc/bcc interfaces, Acta Materialia 60, 2855 (2012).

54. R. F. Zhang*, J. Wang, X. Y. Liu, I. J. Beyerlein and T. C. Germann. Non-equilibrium molecular dynamics simulations of shock wave propagation in nanolayered Cu/Nb nanocomposites, AIP Conf. Proc. 1426, 1251 (2012).

53. S. Veprek, R. F. Zhang and A. S. Argon. Mechanical properties and hardness of boron and boron-rich solids (invited review), Journal of Superhard Materials 33, 409 (2011).

52. R. F. Zhang, J. Wang, I. J. Beyerlein and T. C. Germann. Dislocation nucleation mechanisms from fcc/bcc incoherent interfaces, Scripta Materialia 65, 1022 (2011). ScienceDirect TOP25 Hottest Articles October to December 2011 Scripta Materialia.

51. R. F. Zhang, J. Wang, I. J. Beyerlein and T. C. Germann. Twinning in bcc metals under shock loading: a challenge to empirical potentials, Philosophical Magazine Letters 91, 731 (2011).

50. R. F. Zhang*, Z. J. Lin* and S. Veprek*. Anisotropic ideal strengths of superhard monoclinic and tetragonal carbon and their electronic origin, Physical Review B 83, 155452 (2011).

49. S. H. Sheng, R. F. Zhang and S. Veprek. Study of spinodal decomposition and formation of nc-Al2O3/ZrO2 nanocomposites by combined ab initio density functional theory and thermodynamic modeling, Acta Materialia 59, 3498 (2011).

48. R. F. Zhang, Z. J. Lin, Y. S. Zhao and S. Veprek. Superhard materials with low elastic moduli: Three-dimensional covalent bonding as the origin of superhardness in B6O, Physical Review B 83, 092101 (2011).

47. R. F. Zhang, Z. J. Lin, Ho-Kwang Mao and Y. S. Zhao. Thermodynamic stability and unusual strength of ultraincompressible rhenium nitrides, Physical Review B 83, 060101 (R) (2011). Rapid Communications is devoted to the publication of especially interesting, timely, and important papers. The standards to be applied parallel those for Physical Review Letters.

46. S. H. Sheng, R. F. Zhang and S. Veprek. Phase stabilities and decomposition mechanism in the Zr-Si-N systemstudied by combined ab initio DFT and thermodynamic calculation, Acta Materialia 59, 297 (2011).

45. S. Veprek, A. S. Argon and R. F. Zhang. The design of ultrahard materials: Go Nano! (Dedicated to Professor Anthony Kelly (at University of Cambridge) at the occasion of his 80th birthday) Philosophical Magazine 90, 4101 (2010).

44. R. F. Zhang, D. Legut, R. Niewa, A. S. Argon and S. Veprek. Shear-induced structural transformation and plasticity in ultra-incompressible ReB2 limit its hardness, Physical Review B 82, 104104(2010).

43. S. Veprek, R. F. Zhang, M. G. J. Veprek-Heijman, S. H. Sheng and A. S. Argon. Superhard nanocomposites: Origin of hardness enhancement, properties and applications, Surface & Coatings Technology 204, 1898-1906 (2010).

42. R. F. Zhang, A. S. Argon and S. Veprek. Understanding why the thinnest SiNx interface in transition metal nitrides is stronger than ideal, bulk crystal, Physical Review B 81, 245418 (2010). selected for the June28, 2010 issue of Virtual Journal of Nanoscale Science & Technology.

41. S. Veprek, R. F. Zhang, M. G. J. Veprek-Heijman, S. H. Sheng and A. S. Argon. Search for ultrahard materials and recent progress in the understanding of hardness enhancement and properties of nanocomposites, (invited review) Solid State Phenomena 159, 1-10 (2010).

40. R. F. Zhang*, S. Veprek and A. S. Argon. Effect of nanometer-sized grains on the superhardness of c-BC5: A first-principles study, Physical Review B 80, 233401(2009).

39. R. F. Zhang, A. S. Argon and S. Veprek. Electronic structure, stability, and mechanism of the de-cohesion and shear of interfaces in superhard nanocomposites and heterostructures, Physical Review B 79, 245426 (2009).

38. R. F. Zhang*, S. H. Sheng and S. Veprek. On the anisotropic shear resistance of hard transition metal nitrides TMN (TM = Ti,Zr,Hf), Applied Physics Letters 94, 121903 (2009).

37. R. F. Zhang* and S.Veprek. Deformation paths and atomistic mechanism of B4 to B1 phase transformation in aluminium nitride, Acta Materialia 57, 2259-2265 (2009).

36. R. F. Zhang, A. S. Argon and S. Veprek. Friedel oscillations are limiting the strength of superhard nanocomposites and heterostructures, Physical Review Letters 102, 015503 (1-4) (2009). selected for the January 19, 2009 issue of Virtual Journal of Nanoscale Science & Technology.

35. R. F. Zhang, S. H. Sheng and S.Veprek. Stability of Ti-B-N solid solutions and the formation of nc-TiN/a-BN nanocomposites studied by combined ab initio and thermodynamic calculations, Acta Materialia 56, 4440-4449 (2008).

34. R. F. Zhang*, S.Veprek and A. S. Argon. Anisotropic idealstrengths and chemical bonding of wurtzite BN in comparison to zincblende BN, Physical Review B 77, 172103 (2008). selected for the June 2, 2008 issue of Virtual Journal of Nanoscale Science & Technology.

33. S. H. Sheng, R. F. Zhang and S.Veprek. Phase stabilities and thermal decomposition in Zr1-xAlxN system studied by ab initio calculation and thermodynamic modeling, Acta Materialia 56, 968-976 (2008).

32. R. F. Zhang and S.Veprek. Phase stabilities of self-organized nc-TiN/a-Si3N4 nanocomposites and Ti1-xSixNy solid solutions studied by ab initio calculation and thermodynamic modeling, Thin Solid Film 516, 2264-2275 (2008).

31. R. F. Zhang*, S.Veprek and A. S. Argon. Mechanical and electronic properties of hard rhenium diboride of low elastic compressibility studied by first-principles calculation, Applied Physics Letters 91, 201914 (2007). selected for the November 26, 2007 issue of Virtual Journal of Nanoscale Science & Technology.

30. S. Veprek, A. S. Argon and R. F. Zhang. Origin of the hardness enhancement in superhard nc-TiN/a-Si3N4 and ultrahard nc-TiN/a-Si3N4/TiSi2nanocomposites, Philosophical Magazine Letters 87(12), 955-966 (2007).

29. R. F. Zhang and S.Veprek. Crystalline-to-amorphous transition in Ti1-xSixN solid solution system and stability of fccSiN studied by combined ab initio density functional theory and thermodynamic calculations, Physical Review B 76, 174105 (2007).

28. R. F. Zhang*, S. H. Sheng and S. Veprek. Mechanism of the B3 to B1 transformation in cubic AlN under uniaxial stress, Physical Review B 76, 075208 (2007).

27. R. F. Zhang*, S. H. Sheng and B. X. Liu. Predicting the formation enthalpies of binary intermetallic compounds, Chemical Physics Letter 442, 511-514 (2007).

26. R. F. Zhang*, S. H. Sheng and S.Veprek. First principles studies of ideal strength and bonding nature of AlN polymorphs in comparison to TiN, Applied Physics Letters 91, 031906 (2007).

25. R. F. Zhang and S.Veprek. Phase stabilities and spinodal decomposition in Cr1-xAlxN system studied by ab initio LDA and thermodynamic modeling: Comparison with Ti1-xAlxN and TiN/Si3N4 system, Acta Materialia 55, 4615 (2007).

24. S. Veprek, M. G. J. Veprek-Heijman and R. F. Zhang. Chemistry, physics and fracture mechanics in search for superhard materials, and the origin of superhardness in nc-TiN/a-Si3N4 and related nanocomposites, Journal of Physics and Chemistry of Solids 68, 1161-1168 (2007).

23. R. F. Zhang*, S. H. Sheng and S.Veprek. Mechanical strengths of silicon nitrides studied by ab initio calculations, Applied Physics Letters 90, 191903 (2007).

22. R. F. Zhang and S.Veprek. Metastable phases and spinodal decomposition in Ti1-xAlxN system studied by ab initio and thermodynamic modeling, a comparison with the TiN–Si3N4 system, Materials Science and Engineering A 448, 111 (2007).

21. R. F. Zhang and S.Veprek. On the spinodal nature of the phase segregation and the formation of superhard nanocomposites in the Ti-Si-N System, Materials Science and Engineering A 424, 128 (2006).

20. R. F. Zhang, J. H. Li and B. X. Liu. Dual-phase metallic glass and its two-dimensional fractal morphology, Journal of the Physical Society of Japan 74 (11), 2937-2940 (2005).

19. R. F. Zhang and B. X. Liu. Thermodynamic criterion for the formation of Laves phases in the binary transition-metal systems, Philosophical Magazine Letters 85(6), 283-287(2005).

18. R. F. Zhang and B. X. Liu. Response to “Comment on ‘Proposed model for calculating the standard formation enthalpy of binary transition-metal systems’”, Appl. Phys. Lett. 2005, 86, 216103.

17. R. F. Zhang, H. F. Yan, Y. X. Shen and B. X. Liu. Formation of amorphous alloys by ion beam mixing and its multi-scale theoretical modeling in the equilibrium immiscible Sc-W system, Journal of Physical Chemistry B 109, 4391~4397 (2005).

16. R. F. Zhang, Y. Kong and B. X. Liu. Construction of n-body potentials of the hcp-bcc metal systems under the framework of embedded atom method, Physical Review B 71, 214102 (1-8)(2005).

15. X. Y. Li, R. F. Zhang and B. X. Liu. Ion beam manipulation to fabricate ordered layered structures and amorphous alloys in some highly immiscible binary metal systems, Mat. Res. Soc. Symp. Proc. 792, 143-150 (2004).

14. R. F. Zhang, Y. X. Shen, L. T. Kong, W. S. Lai and B. X. Liu. Metastable phase selection of an immiscible Au-W system studied by ab initio calculation, molecular dynamics simulation and ion-beam mixing, Japanese Journal of Applied Physics 43, 7648-7653 (2004).

13. R. F. Zhang, L. T. Kong, H. R. Gong and B. X. Liu. Comparative study of metastable phase formation in the immiscible Cu-W system by ab initio calculation and n-body potential, Journal of Physics-Condensed Matter 16, 5251-5258 (2004).

12. R. F. Zhang, Y. X. Shen, H. R. Gong, L. T. Kong and B. X. Liu. Atomistic modeling of metastable phase selection of a highly immiscible Ag-W system, Journal of the Physical Society of Japan 73, 2023-2027(2004).

11. R. F. Zhang and B. X. Liu. Study of metastable alloy formation by thermodynamic calculation and ion beam manipulation in an equilibrium immiscible Au-W system. Journal of Alloys and Compounds 375, 179-185 (2004).

10. R. F. Zhang and B. X. Liu. Proposed calculation method for structural formation enthalpy including magnetic energy for transition metal alloys, Journal of the Physical Society of Japan 73, 1097-1100 (2004).

9. L. T. Kong, R. F. Zhang, Z. C. Li and B. X. Liu. Magnetic moments of Co and Co-Ag alloys in equilibrium/nonequilibrium structures studied by ab initio calculations. Physical Review B 68, 13446(1-5) (2003).

8. R. F. Zhang, Z. C. Li and B. X. Liu. Metastable phase formed in immiscible Cu-W multilayers by ion mixing, Japanese Journal of Applied Physics 42, 7009-7012 (2003).

7. R. F. Zhang and B. X. Liu. Amorphous alloys synthesized by interface-assisted ion beam mixing in the Ag-W system with the largest positive heat of formation, Journal of Materials Research 18 (7), 1499-1501 (2003).

6. R. F. Zhang and B. X. Liu. Proposed model for calculating the standard formation enthalpy of binary transition-metal systems, Applied Physics Letters 81, 1219-1221 (2002).

5. J. B. Liu, R. F. Zhang and B. X. Liu. Comparative study of nonequilibrium phases in the Ni-Mo system by first principles and thermodynamics calculations, Journal of Materials Research 17, 2720-2726 (2002).

4. R. F. Zhang, N. F. Shen and W. B. Cao. Assessment of scaling factor in modified dendrite growth model, Trans. Nonferrous Met. Soc. China 12, 115-119 (2002). (in English).

3. F. H. Ba, R. F. Zhang, D. L. Wang and N. F. Shen. Preparing process of pure NiAl3 samples used for XRD measurements of the phase composition in Ni-Al alloy, Journal of Iron and Steel Research 12, 66-69 (2002). (in Chinese).

2. R. F. Zhang and N. F. Shen. Properties of rapidly solidified Cu-Cr alloys with high-strength and high-conductivity, The Chinese Journal of Nonferrous Metals 11, 105-109 (2001). (in Chinese).

1. R. F. Zhang and N. F. Shen. Review and prospect of researches on rapidly solidified high-strength high-conductivity copper alloys, Materials Science and Engineering19, 143-147 (2001). (in Chinese).