add SiC/Deep learning inter-atomic potential for irradiation damage in 3C-SiC

This commit is contained in:
陈浩南 2023-12-29 15:11:15 +08:00
parent f26a0af003
commit 3e853a0d99
2 changed files with 51 additions and 0 deletions

View File

@ -0,0 +1,48 @@
# ABSTRACT
# Introduction
G. Lucas and L. Pizzagalli pointed out
that the use of available empirical potentials
is the largest source of errors to calculate threshold displacement energies in 3C-SiC
and called for the improvement of existing potentials.
# Method
## Training process
VASP KSPACING param
Spin-polarized calculations were considered
to account for the possible spin polarization of various defect configurations.
DPGEN
## Interpolation for short range repulsion
use ZBL to fit the short range repulsion
# Results
## Near-equilibrium properties
Equation of state: 指的是体系能量随晶格常数的变化关系
use inelastic x-ray scattering (IXS) to measure the phonon dispersion curves
## Threshold displacement energies
## Defect production caused by a single PKA
The Wigner-Seitz cell analysis method was used to determine the defects number.
# Discussions
DP-ZBL is also about 100 times slower than the empirical potential.
Therefore, how to efficiently construct a complete training dataset for the target problem
is the critical problem that the deep learning potentials
and even all the machine learning potentials need to answer.
# Conclusions

Binary file not shown.