Theoretical investigation of stabilities and physical properties of low cost Fe-based full-Heusler materials

In this study, structural, phase and mechanical stabilities as well as elastic, electronic and thermal properties of low cost Fe-based full-Heusler materials Fe2XY (X = Ti, Zr, Y = Si, Sn) were successfully studied by using the first−principles calculations based on density functional theory(DFT). T...

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Veröffentlicht in:	Journal of alloys and compounds 2017-02, Vol.693, p.462-467
Hauptverfasser:	Jong, Ju-Yong, Zhu, Jingchuan, Jon, Myong-Gil, Zhou, Yi, Kim, JinGuk, Yan, Jihong
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloys Conduction bands Crystal structure Density functional theory Elastic properties Fe2TiSi Fe2TiSn Fe2ZrSi Fe2ZrSn First−principle calculation Full−heusler alloy Lattice parameters Low cost Mathematical analysis Modulus of elasticity Physical properties Specific heat Thermodynamic properties Thermoelectric material Thermoelectric materials Titanium Zirconium
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