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Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation
Zhang, Leilei1; Yang, Baocheng1; Huang, Tengfei1; Wang, Shuaiwei1; Wu, Donghai1; Wei, Yaru1; Chen, Houyang2
2024-06-01
摘要In this work, we systematically examined the structural stability, mechanical properties, and thermodynamic behavior of B2-type CuBe alloy, and compared the results with isostructural Cu-based alloys (CuAl and CuZn) by employing first-principles calculations in the pressure range of -22 to 100 GPa. This study revealed the stable existence of CuBe alloy at low-density expansion states (e.g. similar to -20 GPa), indicating its superior structural stability compared to CuAl and CuZn. The pressure dependence of properties such as cell parameter a (a/a(0)) and density rho(rho/rho(0)), elastic parameters (elastic constants C-ij, bulk modulus B, shear modulus G, and Young's modulus E), deduced parameters (B/G ratio, Poisson's ratio nu, Vickers hardness, sound velocity, and Debye termperature Theta(D)), and thermodynamic parameters (free energy F, entropy S, and heat capacity C-v) were investigated. All CuM (M = Be, Al, and Zn) alloys had more difficulty undergoing uniaxial stress than shear stress. External pressure reduced the ductility of the CuBe alloy, while excess pressure (P > 50 GPa) resulted in increased ductility, which was similar to CuAl but different from CuZn. The hardness and Theta(D) values demonstrated consistent variation corresponding to the ductility changes. Thermodynamic parameters were minimally affected by pressure, and the stronger interactions led to greater F in the CuBe alloy. These findings offer confidence for the future design of ordered Cu-Be alloys with exceptional properties.
关键词CuBe alloy mechanical properties thermodynamic behavior high pressure first-principles calculations
DOI10.1088/1402-4896/ad423d
发表期刊PHYSICA SCRIPTA
ISSN0031-8949
卷号99期号:6页码:14
通讯作者Zhang, Leilei(luanzhanglei123@163.com) ; Chen, Houyang(houyangchen2008@hotmail.com)
收录类别SCI
WOS记录号WOS:001219448500001
语种英语