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The mechanical vibrational and thermodynamic characteristics of Ni 2 Ta were systematically investigated by means of density functional theory. The fully relaxed structure parameters were agreed well with the available experimental measured datas and published theoretical results. The single crystal elastic constants polycrystalline modulus Possion s ratio σ and Vickers hardness Hv

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First Principles Study of Mechanical Stability and Thermodynamic Properties of K 2 S under Pressure and Temperature Effect March 2016 Acta Physica Polonica Series a 129(3)

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Jan 05 2020 · Abstract Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K this study the mechanical properties of MoNbTaTiW RHEA are examined by applying calculations based on first-principles density functional theory (DFT) and

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A first-principles study on the mechanical and thermodynamic properties of (Nb 1−x Ti x)C complex carbides based on virtual crystal approximation G. Hua and D. Li RSC Adv. 2015 5 103686

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In this article we studied the thermodynamic and electronic properties of Mg and MgH 2 nanowires with different diameters and elucidated why MgH 2 nanowires are good hydrogen storage materials through first-principles calculations. Previous experiments have shown that the orientation relationship between Mg and MgH 2 nanowires is the Mg 0001 direction parallel to the MgH 2 110 direction.

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First-principles study on the mechanical properties and thermodynamic properties of Mo–Ta alloys Xin ZHANG ()1 HengLI()1 Yuhong XU ()1 Qijun LIU ()2 Yangyang LIU ()1 Zilin CUI ()1 Haifeng LIU ()1 Xianqu WANG ()1 Jie HUANG ()1 HaiLIU()1 Jun CHENG ()1 Ming LI ()3 Shaofei GENG ()3

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First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW Uttam Bhandari1) Congyan Zhang1) Shengmin Guo2) and Shizhong Yang1) 1) Department of Computer Science Southern University and Agricultural Mechanical College Baton

Get Price### A first-principles study of the thermodynamic and

In this article we studied the thermodynamic and electronic properties of Mg and MgH 2 nanowires with different diameters and elucidated why MgH 2 nanowires are good hydrogen storage materials through first-principles calculations. Previous experiments have shown that the orientation relationship between Mg and MgH 2 nanowires is the Mg 0001 direction parallel to the MgH 2 110 direction.

Get Price### First-Principles Study of Mechanical and Thermodynamic

Mar 13 2021 · First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds. Yunfei Yang Key Laboratory of Advanced Functional Materials Education Ministry of China Faculty of Materials and Manufacturing Beijing University of Technology Beijing 100124 China.

Get Price### First-principles study of structure and mechanical

We apply the first-principles calculations to investigate the structure mechanical and thermodynamic properties of WB 12 and TiB 12 under high pressure (0–100 GPa). The calculated results show that WB 12 and TiB 12 are thermodynamically stable at the 0 GPa or high pressure. WB 12 is more thermodynamically stable than TiB 12 particular the calculated Vickers hardness of WB 12 and TiB

Get Price### First-principles study on the mechanical and thermodynamic

Jan 05 2020 · Abstract Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K this study the mechanical properties of MoNbTaTiW RHEA are examined by applying calculations based on first-principles density functional theory (DFT) and

Get Price### A first-principles study on the mechanical and

A first-principles study on the mechanical and thermodynamic properties of (Nb 1−x Ti x)C complex carbides based on virtual crystal approximation G. Hua and D. Li RSC Adv. 2015 5 103686

Get Price### First Principles Study on the Thermodynamic and Elastic

In this paper based on the density functional theory through thermodynamic and mechanical stability criteria the crystal cell model of intermetallic compounds with vacancy and anti-site point defects is constructed and the lattice constant formation heat binding energy elastic constant and elastic modulus of Mg2X (X = Si Ge) intermetallics with or without point defects are calculated.

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To clear the intermetallic Fe-N phases how to effect the strength and magnetic features of iron nitrides thin films the thermodynamic mechanical and magnetic attributes of the Fe-N phases have been calculated at Perdew Burke and Enzerhof (PBE) level.

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First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds. Materials 2021 14 (6) 1404.

Get Price### First Principles Study on the Thermodynamic and Elastic

In this paper based on the density functional theory through thermodynamic and mechanical stability criteria the crystal cell model of intermetallic compounds with vacancy and anti-site point defects is constructed and the lattice constant formation heat binding energy elastic constant and elastic modulus of Mg2X (X = Si Ge) intermetallics with or without point defects are calculated.

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First principles study of the structural mechanical phonon optical and thermodynamic properties of half-Heusler (HH) compound NbFeSb C Çoban1 K Çolakog˘lu2 and Y Ö Çiftçi2 1Bal ıkesir University Department of Physics Çağ ş Campus 10145 Bal kesir Turkey 2Gazi University Department of Physics Teknikokullar 06500 Ankara Turkey E-mail cansucoban yahoo

Get Price### First-principles study on the mechanical and

First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW Uttam Bhandari1) Congyan Zhang1) Shengmin Guo2) and Shizhong Yang1) 1) Department of Computer Science Southern University and Agricultural Mechanical College Baton

Get Price### First-Principles Study of Mechanical and Thermodynamic

Abstract In this study the structural elastic and thermodynamic properties of DO19 and L12 structured Co 3 X (X = W Mo or both W and Mo) and structured Co 7 X 6 were investigated using the density functional theory implemented in the pseudo-potential plane wave.

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Request PDF First-principles study of structural mechanical and thermodynamic properties of cubic Y2O3 under high pressure The structural mechanical and thermodynamic properties of cubic

Get Price### Effect of Interstitial Hydrogen on the Mechanical and

Tungsten (W) was considered as one important candidate for the magnetically constrained plasma first wall materials. The H impurities have a strong influence on the mechanical and thermal properties of the W metal and seriously affect its service life. From first-principles calculations we studied the influence of interstitial H on the mechanical and thermodynamic parameters such as elastic

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Apr 01 2020 · The mechanical properties thermodynamic properties and electronic structure of Mo–Ta alloys were calculated by first-principles. The calculation model uses 2 2 2 BCC supercell with a total of 16 atoms. The elastic constants lattice constants and formation energies of

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The lattice constants elastic properties electronic structure and thermodynamic properties of Al 3 Nb with DO 22 structure have been investigated by the first-principles calculation. The calculated lattice constants were consistent with the experimental values and the structural stability was also studied from the energetic point of view.

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Jan 05 2020 · In this study the mechanical properties of MoNbTaTiW RHEA are examined by applying calculations based on first-principles density functional theory (DFT) and using a

Get Price### First-principles study of the phonon mechanical and

We have investigated the phonon mechanical and thermodynamic properties of B2-phase AlY under high pressure by performing density functional theory (DFT). The result of phonon band structure shows B2-phase AlY exhibits dynamical stability. Then the elastic properties of AlY under high pressure have been discussed. The elastic constants of AlY increase monotonically with the increase of the

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