Thermodynamic Properties of Sodium:A First-Principles Study
作者机构：Department of PhysicsNational Mesoscopic Physics LaboratoryPeking UniversityBeijing 100871 National Key Laboratory of Computational PhysicsInstitute of Applied Physics and Computational MathematicsP.O.Box 8009 Beijing 100088
出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)
年 卷 期：2001年第18卷第7期
页 面：864-867页
核心收录：
学科分类：07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学]
基 金：Supported by Visiting Scholar Foundation of Key Laboratory in Peking University the National PAN-DENG Project(Grant No.95-YU-41)
摘 要：The Thermal expansion,Hugoniot state and 300 K isotherm of sodium have been calculated on the basis of:(i)the accurate calculations of 0 K total energies with the full-potential linearized augmented plane wave method within the generalized gradient approximation to exchange-correlational functional and(ii)the newly developed classical mean-field statistics where both the cold and thermal parts of the Helmholtz free-energy are entirely derived from the 0 K total energy.A quite satisfactory agreement between calculation and experiment has been *** approach does not invoke any empirical parameter,which has long been a desirability on the field of material science.
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