半导体光子学与技术, 2010, 16 (4): 141, 网络出版: 2011-07-27  

Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model

Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model
作者单位
1 Physics and Electronic Information Institute, China West Normal University, Nanchong 637002, CHN
2 Research Center of Laser Fusion, China Academy of Engingeering Physics, Mianyang 621900, CHN
3 Chemistry and Chemical Engineering College, Mianyang Normal University, Mianyang 621000, CHN
摘要
Abstract
In this paper, the lattice parameter and bulk modulus of lithium(Li) at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation(GGA).Through the quasi-harmonic Debye model, the thermodynamic properties of Li are predicted. The dependences of the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion coefficient α with pressure P and temperature T, as well as the dependences of the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0~100 GPa and 0~2000 K.

LEI Jiehong, DUAN Hao, XING Pifeng, TANG Yongjian. Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model[J]. 半导体光子学与技术, 2010, 16(4): 141. LEI Jiehong, DUAN Hao, XING Pifeng, TANG Yongjian. Study on Thermodynamic Properties of Lithium by First-principles and Quasi-harmonic Debye Model[J]. Semiconductor Photonics and Technology, 2010, 16(4): 141.

关于本站 Cookie 的使用提示

中国光学期刊网使用基于 cookie 的技术来更好地为您提供各项服务,点击此处了解我们的隐私策略。 如您需继续使用本网站,请您授权我们使用本地 cookie 来保存部分信息。
全站搜索
您最值得信赖的光电行业旗舰网络服务平台!