First-principles calculations on phase transformation and elastic properties of CuO under pressure

被引:11
|
作者
Yao, Bixia [1 ]
Zhou, Xiaolong [1 ]
Liu, Manmen [2 ]
Yu, Jie [1 ]
Cao, Jianchun [1 ]
Wang, Lihui [3 ]
机构
[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Key Lab Adv Mat Yunnan Prov, Kunming 650093, Yunnan, Peoples R China
[2] State Key Lab Rare Precious Met Comprehens Utiliz, Kunming 650106, Yunnan, Peoples R China
[3] China Nonferrous Met Guilin Geol & Min Co Ltd, Guilin Key Lab Microelect Electrode Mat & Biol Na, Guilin 541004, Peoples R China
基金
中国国家自然科学基金;
关键词
Phase transformation; Elastic properties; First-principles calculations; Cubic CuO; X-RAY; INSTABILITIES; TRANSITION;
D O I
10.1007/s10825-018-1244-3
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
The crystal structure, phase transformation, and elastic properties of copper oxide (CuO) are determined using first-principles calculations. The calculated results first predict the phase transformation from monoclinic to cubic structure, which occurs at 29.32 GPa, and the high-pressure phase is identified as cubic CuO. With increasing pressure, the variations of the elastic constant C-ij, bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio upsilon, the ratio of the bulk to shear modulus B/G, and normalized primitive cell volume V/V-0 are investigated. Our results show that the pressure has a positive effect firstly and then negative effect on the ductility of monoclinic CuO, but results in the opposite of hardness. Moreover, we find that the structural abnormality of monoclinic CuO may be existing at pressures of 15 GPa.
引用
收藏
页码:1450 / 1456
页数:7
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