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.

引用

页数：5

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