现代应用物理2025，Vol.16Issue(2)：52-61,10.DOI:10.12061/j.issn.2095-6223.202407039
基于经典分子动力学模拟的热中子散射数据产生方法
Thermal Neutron Scattering Data Generation Method Based on Classical Molecular Dynamics Simulations
摘要
Abstract
To address the problem of generating highly reliable thermal neutron scattering data required for accurate simulation of neutronics in moderator materials,the time-correlation function method based on classical molecular dynamics simulations is employed to investigate the variation of thermal neutron scattering cross-sections in moderator materials.The influence of irradiation-induced cascade damage(e.g.,vacancies,substitutional atoms,interstitial atoms)on phonon density of states and cross-sections is analyzed.A temperature-dependent phonon DOS-based method is proposed for generating thermal neutron scattering data,addressing the inherent limitation of first-principles lattice dynamics in accounting for temperature effects on phonon vibrations.This work lays a solid foundation for the preparation of high-precision thermal neutron scattering data.关键词
经典分子动力学/辐照损伤/声子态密度/热中子散射/截面Key words
classical molecular dynamics/radiation damage/phonon density of states(DOS)/thermal neutron scattering/cross section分类
能源科技引用本文复制引用
王立鹏,孔令体,姜夺玉,胡田亮,曹璐,黄海龙,李达..基于经典分子动力学模拟的热中子散射数据产生方法[J].现代应用物理,2025,16(2):52-61,10.基金项目
国家自然科学基金资助项目(12275219) （12275219）
