Modified Z method to calculate melting curve by molecular dynamics

Autor:	Shuaichuang Wang, Gongmu Zhang, Haifeng Liu, Haifeng Song
Rok vydání:	2013
Předmět:	Condensed Matter::Soft Condensed Matter Parallelepiped Microcanonical ensemble Molecular dynamics Chemistry Lattice (order) Melting temperature General Physics and Astronomy Thermodynamics Physical and Theoretical Chemistry Melting curve analysis
Zdroj:	The Journal of chemical physics. 138(13)
ISSN:	1089-7690
Popis:	We extend the recently proposed Z method of estimating the melting temperature from a complete liquid and propose a modified Z method to calculate the melting temperature from a solid-liquid coexistence state. With the simulation box of rectangular parallelepiped, an initial structure of perfect lattice can run in the microcanonical ensemble to achieve steady solid-liquid coexistence state. The melting pressure and temperature are estimated from the coexistence state. For the small system with 1280 atoms, the simulation results show that the melting curve of copper has a good agreement with the experiments and is identical in accuracy with the results of the two-phase coexistence method with 24 000 atoms in the literature. Moreover, the method is conceptually simpler than the two-phase coexistence method.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30b3550e4b2975fcadd43f74f8e40380 https://pubmed.ncbi.nlm.nih.gov/23574202 Zobrazit plný text záznamu