Use of effective potentials to simulate self-diffusion in silica

Autor:	Stéphane Carniato, G. Boureau, A. Lagraa, N. Capron
Rok vydání:	1999
Předmět:	Nuclear and High Energy Physics Self-diffusion Radiation Computational chemistry Chemistry Ab initio Thermodynamics General Materials Science Partial molar property Relaxation (approximation) Physics::Chemical Physics Condensed Matter Physics Representation (mathematics)
Zdroj:	Radiation Effects and Defects in Solids. 151:229-233
ISSN:	1029-4953 1042-0150
DOI:	10.1080/10420159908245960
Popis:	Using recent ab initio studies, we define the criteria which should have to be met by effective potentials to be of some help in the study of self-diffusion of oxygen (energy, partial molar volume and relaxation). Unfortunately, generally the effective potentials are not able to provide a good representation of defective solids. Some changes have been proposed to make them of some help.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::355bc3265c48e43bc77ae2cd5c93026b https://doi.org/10.1080/10420159908245960 Zobrazit plný text záznamu