A theoretical study of the first order γα and αβ phase transitions of p-dichlorobenzene

Autor:	Claude Decoret, Mohamed Skalli, J. Royer, Francois Bayard
Rok vydání:	1993
Předmět:	Phase transition Stereochemistry Chemistry Monte Carlo method Nucleation Thermodynamics Interatomic potential Crystal structure Condensed Matter Physics Statistical weight First order Inorganic Chemistry Materials Chemistry Molecule
Zdroj:	Journal of Crystal Growth. 130:280-286
ISSN:	0022-0248
DOI:	10.1016/0022-0248(93)90862-q
Popis:	A theoretical study of the γα and αβ phase transitions of p-dichlorobenzene with the aim of elucidating the effect of crystal forces on these transitions is presented. Our calculations are in agreement with experience concerning the necessities of microactivities for the nucleation. The Monte Carlo technique efficiently simulates the growth of the nucleus since the final positions of the molecules correspond to the positions given by the crystal structure with a statistical weight of about 30–40%.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::446b2792436ebf743a3d06c1fe60b4ed https://doi.org/10.1016/0022-0248(93)90862-q Zobrazit plný text záznamu