Unraveling the adsorption and diffusion behavior of H and O atoms at Zr(0001) surface doped with a Nb/Sn atom: A first-principles study by Rongjian Pan, Aitao Tang, Jiantao Qin, Qingqing Wang, Lu Wu

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Effects of alloying elements on elastic properties of Al by first-principles calculations by Wang J., Du Y., Shang S.L., Liu Z.K., Li Y.

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Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles by Vreštzál J., Houserová J., Šob M.

Subjects: “…first principles calculations…”
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Thermodynamic assessment of the Pb-Sr system by Zhang H., Zhang C., Wang W.W., Du Y., Zhou P., Hu B., Liu Z., Wang J.C., Wang J.

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Accelerating spin Hall conductivity predictions via machine learning by Jinbin Zhao, Junwen Lai, Jiantao Wang, Yi‐Chi Zhang, Junlin Li, Xing‐Qiu Chen, Peitao Liu

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Stability criteria of Aluminum lattice from first-principles by Lin Zhang, Tianle Wang, Feng Liu

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Theoretical study of Ti and Cr as candidate assisted metals for mechanical exfoliation of monolayer transition metal dichalcogenides by Guoliang Liu

Subjects: “…First-principles calculations…”
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First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping by Zewen Zhang, Qinghua Song, Yapeng Li, Kunyu Li, Jing Qin, Zhanqiang Liu

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Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al by Qun Li, Tengchao Gao, Kuo Zhang, Xiangming Che, Guolong Ni

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Thermodynamic modeling of the Bi-M (M = Ti, Cr, V) systems by Cao Z., Xin J., Chen C., Liu S., Hu B., Tang C., Du Y.

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Effect of alloying elements on stacking fault energy and softening/hardening of zirconium by L.C. Liu, J.T. Zheng, Z.P. Wu, Z.Y. Xu, S.F. Zhou

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Accelerated TLPD bonding of reliable IMCs micro joints using Cu–8Ni substrate under thermal gradient: Experiments and theoretical calculations by Yanqing Lai, Mingjie Wang, Donghui Zheng, Meiping Liu, Bao Chen, Jinmei Lv, Ning Zhao

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A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and... by Mohammed Benali Kanoun, Adil Alshoaibi, Mousaab Belarbi, Souraya Goumri-Said

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Thermodynamic modeling of the Na-X (X = Si, Ag, Cu, Cr) systems by Hao D., Bu M., Wang Y., Tang Y., Gao Q., Wang M., Hu B., Du Y.

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First-Principles-Based Structural and Mechanical Properties of Al₃Ni Under High Pressure by Chuncai Xiao, Baiyuan Yang, Zhangli Lai, Zhiquan Chen, Huaiyang Yang, Hui Wang, Yunzhi Zhou, Xianshi Zeng

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Surface crystal-orientation-dependent second-order nonlinear optical properties of cubic boron arsenide (c-BAs) by Lipeng Zhu, Yachao Ma, Chuyi Zhou, Tanwen Lai, Aochi Jia, Yipeng Zheng, Kaili Ren, Dongdong Han, Jun Dong, Ze Xue, Yani Ren, Qiyi Zhao, Chuan He, Jiming Zheng

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Phenomenological understanding of the contribution of bulk and grain boundary precipitates on strengthening in prolonged-aged Al-Zn-Mg-Cu aluminium alloys by Cheng-Ling Tai, Yu-Ning Chiu, Chu-Jen Chen, Shih-Kang Lin, Hsin-Chih Lin, R. Devesh Kumar Misra, Yo-Lun Yang, Chien-Nan Hsiao, Cheng-Si Tsao, Tsai-Fu Chung

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Effects of NiAl on precipitation behavior and mechanical properties of M2C strengthened secondary hardening steel by Yangxin Wang, Aijun Li, Tong wang, Junjie Sheng, Xin Cao, Chundong Hu, Han Dong

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Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation by Tang C., Zhou P., Zhao D.D., Yuan X.M., Tang Y., Wang P.S., Hu B., Du Y., Xu H.H.

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An approach to determine enthalpies of formation for ternary compounds by Du Y., Wang J., Ouyang Y.F., Zhang L.J., Yuan Z.H., Liu S.H., Nash P.

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