First-principles study on the mechanical, vibrational and thermodynamic characteristics of intermetallic compound Ni2Ta

The mechanical, vibrational and thermodynamic characteristics of Ni2Ta 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...

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Veröffentlicht in:	Physica. B, Condensed matter Condensed matter, 2020-02, Vol.578, p.411888, Article 411888
Hauptverfasser:	Zhang, Chuanfeng, Yuan, Jinke, Ye, Changwen, Liao, Bing, Zhang, Zhiting, Xiang, Hang, Chen, Liyi
Format:	Artikel
Sprache:	eng
Schlagworte:	Corrosion resistance Density functional theory Density of states Diamond pyramid hardness Dispersion curve analysis Elastic properties First principles First-principles calculations Heat transfer High temperature Intermetallic Intermetallic compounds Mechanical properties Modulus of elasticity Phonons Shear modulus Single crystals Specific heat Temperature Thermodynamic properties Thermodynamics Vibrational properties
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