摘要
随着计算机技术的飞速发展,第一性原理计算与分子动力学模拟的方法在材料设计与机理研究中起到至关重要的作用。本文总结了第一性原理计算在镁合金广义层错能、晶格常数、弹性常数、裂纹形成能等方面的应用,综述了分子动力学模拟在镁合金孪晶界演变与迁移、孪晶界与位错及晶界的交互作用、元素偏析对界面的影响、析出相与孪晶界的交互行为等方面的应用。并对第一性原理计算及分子动力学模拟在镁合金研究中的应用现状与目前仍存在的局限性进行了论述,同时展望了镁合金原子尺度计算与模拟研究的发展前景。
With the rapid development of computer technology,the methods of first-principles calculation and molecular dynamics simulation play an important role in material design and mechanism research.This paper summarizes the application of first-principles calculation in magnesium alloys,such as generalized stacking fault energy,lattice constant,elastic constant and crack formation energy.It also summarizes the application of molecular dynamics simulation in magnesium alloys,such as the evolution and migration of twin boundaries,the interaction between twin boundaries and dislocations and grain boundaries,the influence of element segregation on the interface,and the interaction behavior between precipitates and twin boundaries.The application status and limitations of first-principles calculation and molecular dynamics simulation in the magnesium alloys research are discussed,and the development prospect of atomic scale calculation and simulation research of the magnesium alloys is prospected.
作者
梅婉婉
李全安
陈晓亚
MEI Wan-wan;LI Quan-an;CHEN Xiao-ya(School of Materials Science and Engineering,Henan University of Science and Technology,Luoyang 471023,China;Provincial and Ministerial Co-construction of Collaborative Innovation Center for Non-ferrous Metal New Materials and Advanced Processing Technology,Luoyang 471023,China;Longmen Laboratory,Luoyang 471000,China)
出处
《材料热处理学报》
CAS
CSCD
北大核心
2023年第4期1-12,共12页
Transactions of Materials and Heat Treatment
基金
国家自然科学基金(52201119)
中原英才计划-中原青年拔尖人才(豫通组[2021]44号)
河南省自然科学基金(222300420435)。
关键词
镁合金
第一性原理计算
分子动力学模拟
广义层错能
孪晶界演变
magnesium alloy
first-principles calculation
molecular dynamics simulation
generalized stacking fault energy
twin grain boundary evolution
