Open AccessTheoretical calculations of high-pressure melting curves of five metals
Author(s) -
Jie Xin,
Shikai Xiang,
Ling-Cang Cai
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.016401
Subject(s) - thermodynamics , materials science , melting curve analysis , volume (thermodynamics) , ab initio , melting point , vibration , melting temperature , constant (computer programming) , physics , chemistry , quantum mechanics , composite material , computer science , polymerase chain reaction , biochemistry , gene , programming language
Ab-initio calculation method is employed to determine the potential functions and the unknown parameters in pair-potential-based mean filed model for metals. Using the mean fields constructed from the potential functions, the vibration free volumes of atoms of metals Al, Cu, Ni, Na, and K at melting points are evaluated. The results indicate that the widely used hypothesis that the ratio of vibration free volume to the primitive cell volume of atoms in melting curve is a constant, is not correct. We provide a ratio model which can be usd to obtain much more accurate results of melting curve.