Estimates of configuration interactions in binary alloys from diffuse scattering data

Autor:	N E Zein, V V Kamyshenko, V G Vaks
Rok vydání:	1989
Předmět:	Crystallography Diffuse scattering Concentration dependence Chemistry Cluster (physics) Binary number General Materials Science Neutron Condensed Matter Physics Order of magnitude Computational physics
Zdroj:	Journal of Physics: Condensed Matter. 1:2115-2120
ISSN:	1361-648X 0953-8984
DOI:	10.1088/0953-8984/1/11/020
Popis:	Previously described cluster methods are used to estimate pairwise configurational interactions V(r) in a number of binary alloys from data on the diffuse scattering of neutrons or X-rays by these alloys. The temperature dependence of the parameters V estimated from the most reliable (neutron) data appears to be rather weak. The concentration dependence for the Ni-Cu alloys studied is, in contrast, strong and unusual; this seems to be due to band-structure effects. First-principles estimates of V obtained using the coherent-potential approximation agree in order of magnitude with our V while those based on the Connolly and Williams approach, (1983), neglecting non-nearest-neighbour interactions, seem to over estimate and values of V considerably.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::28086f1ef468bb6f95df7a8e053713f3 https://doi.org/10.1088/0953-8984/1/11/020 Zobrazit plný text záznamu