原子与分子物理学报2024，Vol.41Issue(6)：60-65,6.DOI:10.19855/j.1000-0364.2024.062003
单轴拉伸下氧化锆纳米柱相变机理的分子动力学研究
Molecular dynamics study on phase transition mechanism of tetragonal zirconia nanorods under uniaxial tension
摘要
Abstract
Through molecular dynamics simulation,it is observed that the[001]oriented tetragonal zirconia nanopillars have two linear elastic deformation stress-strain relationships under tensile load.This phenomenon is the result of the phase transition from tetragonal structure to monoclinic structure.In order to further clarify the stress-strain curve,detailed studies including crystal structure analysis and atomic strain calculation were per-formed.The lattice orientation strongly affects the plastic deformation mechanism,that is,the[001]and[111]oriented nanopillars undergo phase transition under tensile load,while the[110]oriented nanopillars lead to brittle fracture.A significant temperature effect was observed.As the temperature increases from 300K to 1500K,the elastic modulus decreased linearly from 573.45GPa to 482.65GPa.In addition,the phase transition energy barrier is estimated by the light elastic band(NEB)theory,and it is observed that the phase transition energy barrier decreases with increasing temperature.This work will help to deepen the understanding of tetra-gonal to monoclinic phase transition and nano-scale mechanical behavior of zirconia.关键词
分子动力学/氧化锆/相变/轻推弹性带(NEB)Key words
Molecular dynamics/Nano zirconia/Phase transition/Light push elastic band(NEB)分类
数理科学引用本文复制引用
钟金豹,李磊,窦永晖,亓京帅,姜合群..单轴拉伸下氧化锆纳米柱相变机理的分子动力学研究[J].原子与分子物理学报,2024,41(6):60-65,6.基金项目
内蒙古自治区自然科学基金(2018MS05042) （2018MS05042）
