Elastic metastability, lattice compressibility and thermodynamic properties of (Cr_0.5V_0.5)₂GeC from first-principles

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• 作者：Yang Ze-jin^a ; ^{yzjscu@163.com} ; Li Jin^b ; Linghu Rong-feng^c ; Cheng Xin-lu^d ; Yang Xiang-dong^d
• 关键词：(Cr0.5V0.5)2GeC ; Elasticity ; Thermodynamic property
• 刊名：Journal of Alloys and Compounds
• 出版年：2013
• 出版时间：25 February, 2013
• 年：2013
• 卷：551
• 期：Complete
• 页码：435-439
• 全文大小：562 K

文摘

The elastic and thermodynamic properties of (Cr_0.5V_0.5)₂GeC under high pressure and temperature are predicted by first-principles. Our calculated c axis is always stiffer than a axis between 0 and 800 GPa, completely consistent with the sequence of the axial bulk moduli. The structural metastability between 300 and 600 GPa has been observed from the elastic softening (C₁₁-C₁₂) but not from C₄₄. Of the three shear components (G_V, G_R, G_H) investigations at higher pressure, only G_R estimation behaves more similarities with (C₁₁-C₁₂), and no any shear component even G_V has presented certain similarities with C₄₄. The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.