Interpolation method for crystals with many-body interactions

被引：2
|
作者：
Mistryukova, Lukiya A. [1 ]
Kryuchkov, Nikita P. [1 ]
Mantsevich, Vladimir N. [1 ]
Sapelkin, Andrei V. [2 ]
Yurchenko, Stanislav O. [1 ]
机构：
[1] Bauman Moscow State Tech Univ, 2nd Baumanskaya St 5, Moscow 105005, Russia
[2] Queen Mary Univ London, Sch Phys & Astron, London E1 4NS, England
来源：
PHYSICAL REVIEW B | 2021年 / 104卷 / 05期
关键词：
EMBEDDED-ATOM-METHOD; DEBYE-WALLER FACTOR; INTERATOMIC POTENTIALS; METALS; SPECTROSCOPY; CATALYSTS; LIQUID;
D O I：
10.1103/PhysRevB.104.054108
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We propose an interpolation scheme to describe pair correlations in crystals with many-body interactions that requires only information on relative displacements for the nearest neighbours and in the long range. Using crystalline Ni as a test case, the scheme is shown to deliver the functional form for the radial distribution function at least as well as molecular dynamics simulations. The results provide a fast route for verification of interatomic potentials and study of many-body interactions using a combination of x-ray scattering and x-ray absorption spectroscopy.
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页数：5
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