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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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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High-pressure structural and electrical properties of pyrochlore: Enhanced octahedral distortions and electrical resistance of La2Sn2O7 by Shufan Jia, H. Saqib, Daniel Errandonea, Yuxin Hu, Bin Zeng, Xiangyu Chen, Alfonso Munoz, Silvana Radescu, Andres Mujica, Yongsheng Zhao, S. Rahman, Ning Dai

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First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner by Wang J., Du Y., Tao X., Ouyang Y., Zhang L., Chen Q., Engström A.

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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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First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems by Huang Y.-Y., Wu B., Li F., Chen L.-L., Deng Z.-X., Chang K.

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

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Site occupancy of transition elements in C15 NbCr2 laves phase: A first-principles study by Long Q., Wang J., Du Y., Nie X., Jin Z.

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First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides by Muhammad Salman Kiani, Abu Bakar, Erum Rehman

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Effect of alloying elements on the stacking fault energies of dilute al-based alloys by Gao Q., Zhang H., Yang R., Fan Z., Liu Y., Wang J., Geng X., Gao Y., Shang S., Du Y., Liu Z.

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

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First-principles study of the matrix alloying effect of X (X = Cr, Mo, W, V, Ti, Si) on the bonding characteristics and mechanical properties of the NbC/Fe interface by Yutong Yu, Lisheng Zhong, Enci Han, Ke Shi, Kaiyuan Hu, Chengwen Zhang, Yunhua Xu, Jianhong Peng, Xu Hu

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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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The Effect of Gradient Cooling Behavior on the Microstructure and Mechanical Properties of Al-2at.% Nd Alloy in a Vacuum Environment by Xiangjie Wang, Xinyu Zhang, Wenjie Wu, Shuchen Sun

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Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling by Alexander Landa, Per Söderlind, John Roehling, Joseph T. McKeown

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Giant phonon anomaly in topological nodal-line semimetals by Zizhen Zhou, Xiaolong Yang, Honghui Wang, Guang Han, Xu Lu, Guoyu Wang, Rui Wang, Xiaoyuan Zhou

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