期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 151, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2020.109905
关键词
Gold; Iron; Substitutional alloy; Nanocrystal; State equation; Elastic modulus; Thermal expansion; Surface energy
资金
- Russian Foundation for Basic Research [18-29-11013_mk]
- Presidium of the Russian Academy of Sciences [213, 6]
The lattice properties of the disordered fcc-Au-Fe substitution alloy were calculated using the Mie-Lennard-Jones interatomic potential. It was found that with an isothermal-isobaric decrease in the size of a nanocrystal, some of its properties change accordingly.
The parameters of the paired interatomic potential of Mie-Lennard-Jones for a disordered fcc-Au-Fe substitution alloy were determined by the average atom analytical method. Based on these parameters, the concentration dependencies of lattice properties for the macro-crystal of this alloy are calculated. Calculations of 20 properties of macrocrystals fcc-Au, fcc-Fe and fcc-Au0.5Fe0.5 have shown good agreement with experimental data., The state equation P(v, T; N) and baric dependences of both lattice and surface properties of the fcc-Au0.5Fe0.5 alloy are calculated, using the RP-model of the nanocrystal. Calculations were performed at temperatures T = 100, 300 and 500 K for both a macrocrystal (N= infinity) and a cubic nanocrystal with N= 306 atoms. It is shown that with an isothermal-isobaric (P = 0) decrease in the size of a nanocrystal, its Debye temperature, elastic modulus, and specific surface energy decrease, while its specific volume, thermal expansion coefficient, specific heat capacity, and Poisson's ratio increase. At low temperatures in a certain pressure region, the specific surface energy increases with an isothermal-isobaric decrease in the number of atoms in the nanocrystal. As the temperature increases, this pressure region disappears.
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