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.

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

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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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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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Two-Dimensional Ferroelectric Materials: From Prediction to Applications by Shujuan Jiang, Yongwei Wang, Guangping Zheng

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Microscopic and Spectroscopic Investigation of (AlxGa1–X)2O3 Films: Unraveling the Impact of Growth Orientation and Aluminum Content by Jith Sarker, Prachi Garg, Abrar Rauf, Ahsiur Rahman Nirjhar, Hsien‐Lien Huang, Menglin Zhu, A. F. M. Anhar Uddin Bhuiyan, Lingyu Meng, Hongping Zhao, Jinwoo Hwang, Eric Osei‐Agyemang, Saquib Ahmed, Baishakhi Mazumder

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Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations by Hu Z., Huang C., Tu J., Huang Y., Dong A.

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Low thermal expansion in conjunction with improved mechanical properties achieved in Mg-Gd solid solutions by Cuihong Wang, Zhihua Dong, Bin Jiang, Lei Wang, Zhiying Zheng, Ang Zhang, Jiangfeng Song, Dingfei Zhang, Levente Vitos

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Promoted Formation of Photoactive α-Formamidinium Cesium Lead Triiodide Perovskite Crystals by Germanium Addition by Ayu Enomoto, Atsushi Suzuki, Takeo Oku, Haruto Shimada

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The prediction of X2B6 monolayers with ultrahigh carrier mobility by Xiuzhi Du, Zhaoming Huang

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