The electronic and mechanical properties of Fe16N2 up to 150 GPa: First-principles calculation

The electronic and mechanical properties of a tetragonal Fe–N binary compound have been investigated under extreme pressure using density functional theory with the generalized gradient approximation. The results of formation enthalpy, phonon dispersion, and elastic stability criterion show that an...

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Veröffentlicht in:	Journal of applied physics 2022-09, Vol.132 (9)
Hauptverfasser:	Li, Weiqi, Ma, Xiaojuan, Zhang, Le, Xu, Quanyu, Wu, Xiao
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied physics Density functional theory Earth models Elastic properties Enthalpy First principles Iron nitride Mechanical properties Modulus of elasticity Shear modulus Stability criteria
Online-Zugang:	Volltext
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