Zhiqin Wen

TL;DR: In this article, the structural, elastic, thermodynamic and electronic properties of L12-ordered intermetallic compounds Ni3X under pressure range from 0 to 50 GPa with a step of 10 GPa have been investigated using first-principles method based on density functional theory.

TL;DR: In this paper, the effect of pressure on structural and mechanical properties as well as the temperature dependence of thermodynamic properties, such as enthalpies of formation, elastic moduli, anisotropy, heat capacity and thermal expansion coefficient of Ni 2 XAl (X = Sc, Ti, V) Heusler compounds are investigated implementing first-principles calculations.

TL;DR: In this article, phase stability, elastic and thermodynamic properties of equimolar medium-entropy alloys (MEAs) AlCrFeNi by performing first-principles calculations in combination with quasi-harmonic Debye-Gruneisen model were investigated.

TL;DR: In this paper, the authors investigated the pressure dependence behaviors of structural and mechanical properties as well as the effect of temperature on thermodynamic properties of Ni-Al ordered intermetallic compounds (i.e., Ni 3 Al, Ni 5 Al 3, NiAl, Ni 2 Al 3 and NiAl 3 ) by implementing first-principles calculations.

TL;DR: In this article, the tetragonal distortion, magnetic and electronic properties of full Heusler compounds Ni2XAl (X = Cr, Fe, Co) have been studied by first-principles calculations based on density functional theory.