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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The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium by Quan-Fu Han, Zongru Li, Keying Cheng, Peng Shao, Kun Jie Yang, Yue-Lin Liu

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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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Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers by Chang-Tian Wang, Yuanji Xu, Chang Zhou

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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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A Prediction of All‐Inorganic Lead‐Free Halide Perovskites for Photovoltaic Application: Rb3Mo2Br9 and Rb3Mo2Cl9 by Xinxin Deng, Zhesi Zhang, Zili Zhang, Yunyi Wu, Hongzhou Song, Huanxin Li, Bingcheng Luo

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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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Effect of additional solutes on the vacancy-mediated diffusion of Mg in biodegradable Zn-based alloys: A first-principles study by Chun Chen, Wenjie Zheng, Zhenmin Wang, Runxia Li, Biao Wang

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Prediction of stable structure and unique charge transfer in Li–Pt intermetallic compounds under pressure by Wenlin Xu, Dengjie Yan, Liguo Zhu, Yifei Wang, Lingxin Kong, Bin Yang, Baoqiang Xu

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Theoretical Study of the Magnetic Mechanism of a Pca21 C₄N₃ Monolayer and the Regulation of Its Magnetism by Gas Adsorption by Dongqiu Zhao, Xiao Tang, Xueying Gao, Wanyan Xing, Shuli Liu, Huabing Yin, Lin Ju

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Hydrogen‐Doped c‐BN as a Promising Path to High‐Temperature Superconductivity Above 120 K at Ambient Pressure by Han‐Bin Ding, Rui Niu, Shen‐Ao Li, Ying‐Ming Liu, Xiao‐Jia Chen, Hai‐Qing Lin, Guo‐Hua Zhong

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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

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Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys by Haohao Miao, Xuehuan Xia, Yonghao Fu, Jing Yan, Lu Li, Hongzhong Cai, Xiao Wang, Chengling Wu, Zhaolin Zhan, Xian Wang, Zhentao Yuan

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Stability and elastic anisotropy of the β′ and γ'' phases in Mg-Gd-Ag alloys at finite temperatures by first principles calculations by Zhenyu Xiao, Shiwei Xu, Weiying Huang, Chen Jin, Zhanhong Lin

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Theoretical investigation of cycling stability in TiS2 anode for zinc-ion rechargeable batteries by Chayanon Atthapak, Natthapong Jampaiboon, Wiwittawin Sukmas, Björn Alling, Thiti Bovornratanaraks, Annop Ektarawong

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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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