高压物理学报2025，Vol.39Issue(11)：55-67,13.DOI:10.11858/gywlxb.20251037
沿[110]晶向冲击加载下单晶铁的结构相变:基于不同势函数的分子动力学模拟
Structural Phase Transition of Single-Crystalline Iron under Shock Loading along the[110]Direction:Molecular Dynamics Simulations Based on Different Potential Functions
摘要
Abstract
Single-crystal iron is a prototypical system for studying the dynamic behavior of metallic materials under shock loading,which is of great significance in high-pressure phase transition research due to its phase transformation mechanisms and mechanical response characteristics.In this work,molecular dynamics simulations were performed to investigate the mechanical response of single-crystal iron under shock loading along the[110]crystallographic direction.Three different potential functions(Ackland,Mishin,optimized MAEAM)were employed to examine differences in stress transmission,dislocation activity,and new phase formation,as well as to explore the coupling mechanisms between plasticity and phase transformation.The research results show that the body-centered cubic-hexagonalclose-packed(BCC-HCP)phase transition pressure(14.03 GPa)predicted by the Ackland potential function is closest to the experimental data and can better describe the coupling of plastic deformation and phase transition;the Mishin potential function shows an independent plastic stage at high strain rates;the optimized MAEAM potential function gives a higher BCC-FCC(face-centered cubic)phase transition pressure threshold(49.91 GPa),which is more consistent with the phenomenon that the FCC phase was not observed in the experiment.In addition,the three potential functions all show the same phase transition mechanism:from BCC compression to shear-induced stacking fault formation and its reorientation.关键词
分子动力学/单晶铁/冲击加载/相变/塑性Key words
molecular dynamics/single-crystal iron/shock loading/phase transition/plasticity分类
数理科学引用本文复制引用
吴美琪,战金辉,李江涛,王昆,刘晓星..沿[110]晶向冲击加载下单晶铁的结构相变:基于不同势函数的分子动力学模拟[J].高压物理学报,2025,39(11):55-67,13.基金项目
国家自然科学基金(21875255) （21875255）
