Modeling Temperature-Dependent Electron Thermal Diffuse Scattering via Machine-Learned Interatomic Potentials and Path-Integral Molecular Dynamics

被引：0

作者：

Kim, Dennis S. ^{[1
]}

Xu, Michael ^{[1
]}

Lebeau, James M. ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

PHYSICAL REVIEW LETTERS | 2024年 / 132卷 / 08期

关键词：

PHASE-TRANSITION; PHONON; SRTIO3; DIFFRACTION; DISPERSION; MECHANICS;

D O I：

10.1103/PhysRevLett.132.086301

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Electron thermal diffuse scattering is shown to be sensitive to subtle changes in atomic vibrations and shows promise in assessing lattice dynamics at nanometer resolution. Here, we demonstrate that machinelearned interatomic potentials (MLIPs) and path -integral molecular dynamics can accurately capture the potential energy landscape and lattice dynamics needed to describe electron thermal diffuse scattering. Using SrTiO3 as a test bed at cryogenic and room temperatures, we compare electron thermal diffuse scattering simulations using different approximations to incorporate thermal motion. Only when the simulations are based on quantum mechanically accurate MLIPs in combination with path -integral molecular dynamics that include nuclear quantum effects is there excellent agreement with experiments.

引用

页数：8