Molecular dynamics simulation of the structural and dynamical properties of crystalline BaO

Autor:	R. C. Mota, S. C. Costa, Paulo S. Pizani, J. P. Rino
Rok vydání:	2005
Předmět:	Molecular dynamics Materials science Molecular geometry Condensed matter physics Phonon Anharmonicity Hydrostatic pressure Thermodynamics Pair distribution function Condensed Matter Physics Pair potential Thermal expansion Electronic Optical and Magnetic Materials
Zdroj:	Physical Review B. 71
ISSN:	1550-235X 1098-0121
DOI:	10.1103/physrevb.71.224114
Popis:	The structural and dynamical properties of crystalline BaO were investigated by means of an isoenthalpic-isobaric molecular dynamics simulation, based on an effective interaction potential consisting of an effective pair potential that represents atomic-size effects, charge-charge, charge-dipole, and dipole-dipole interactions. The pair distribution function, coordination number, and bond-angle distribution were obtained and compared with available experimental data. The effect of temperature and hydrostatic pressure on the structural and dynamical properties such as volume change, structural phase transitions, vibrational density of states, phonon anharmonicity, dynamical Debye-Waller factor, and thermal expansion coefficient are correctly described, in good agreement with the experimental values, when available.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::19da9f5d5b179e367fcf98723c7743ab https://doi.org/10.1103/physrevb.71.224114 Zobrazit plný text záznamu