Generalised stacking fault energies of copper alloys - density functional theory calculations by Muzyk M., Kurzydłowski K.J.

Subjects: “…ab initio calculations…”
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Surface reconstruction limited magnetism of the nodal loop semimetal Ca $$_3$$ P $$_2$$ by Assem Alassaf, János Koltai, Amador García-Fuente, László Oroszlány

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Ab-initio combined the Calphad approach to the phase equilibria in the ternary Ti-Mo-N system by Daclan R.A., Mena M.G., Vasquez M.R., Gierlotka W.

Subjects: “…ab-initio…”
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Thermodynamic assessment of the Fe-Nb-Si system by Jiang Y., Li F., Li S.-R., Xu K., Chen L.-L., Deng X.-Z., Huang Y.-Y., Chang K.

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CO2-philicity of crude oil constituents: A computational study by Lionel T. Fogang, Syed M.S. Hussain, Theis I. Solling

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Ab initio molecular dynamic simulation of Zn-Al-Fe alloys by Zhang H., Zhao J., Pu Z., Li Y., Xu B.Q., Yang B.

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Effect of defects such as vacancy with oxygen and adsorbed oxygen on electronic structure of graphene plane by V. A. Sachkov

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Object of defects of vacancy type in graphene plane into clusters and the influence of vacancy clusters on morphology and electronic properties of structure by V. A. Sachkov

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Ab initio and CALPHAD-type thermodynamic investigation of the Ti-Al-Zr system by Deng Z.-X., Zhao D.-P., Huang Y.-Y., Chen L.-L., Zou H., Jiang Y., Chang K.

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Ab initio study of C14 laves phases in Fe-based systems by Pavlu J., Šob M.

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Microstructure, mechanical properties, thermal decomposition and oxidation sequences of crystalline AlB2 thin films by Chun Hu, Stanislav Mráz, Peter J. Pöllmann, T. Wojcik, M. Podsednik, B. Hajas, A. Limbeck, Nikola Koutná, Jochen M. Schneider, Paul H. Mayrhofer

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Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation by Yu-Xi Wang, Yu-Fei Wang, Bing Yin

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The influence of Van der Waals interaction on electronic structure of coupled graphene planes by V. V. Bolotov, V. A. Sachkov

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The influence of oxygen as impurity substitution defects on the electronic structure of binary graphene by V. V. Bolotov, V. A. Sachkov

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Thermodynamic measurements and ab initio calculations of the indium-lithium system by Dębski A., Gierlotka W., Zabrocki M., Góral A., Gąsior W.

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Structural varieties of 2D boron nitride by D.S. Ryashentsev, M.E. Belenkov, L.Y. Kovalenko

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Dissolution Mechanism of YbOF in (LiF-CaF₂)_eut. Molten Salt by Linsheng Luo, Kailei Sun, Xu Wang

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Modelling of phase equilibria in the Hf-V system below room temperature by Vřešťál J., Pavlů J., Wdowik U.D., Šob M.

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Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa₂O₄(111) via Ab Initio Studies by Cheng-Lung Yu, Yan-Cheng Lin, Sheng-Yuan Jhang, Jine-Du Fu, Yi-Chen Chen, Po-Liang Liu

Subjects: “…Ab initio study…”
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Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications by N. Bioud, N. Benchiheub, A. Benamrani, M. A. Ghebouli, M. Fatmi, Faisal Katib Alanazi, R. Yekhlef

Subjects: “…Ab-initio calculations…”
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