论文标题
基本脱位属性的原子研究影响$ CR_ {15} Fe_ {46} Mn_ {17} Ni_ {22} $ Alloy和$ CR_ {20} Fe_ {70} Ni_ {10} ni_ {10} $ Alloy
Atomistic Investigation of Elementary Dislocation Properties Influencing Mechanical Behaviour of $Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ alloy and $Cr_{20}Fe_{70}Ni_{10}$ alloy
论文作者
论文摘要
在这项工作中，分子动力学（MD）模拟用于研究无共熵（HEA）模型合金（$ CR_ {15} Fe_ {46} Mn_ {17} Ni_ {17} Ni_ {22} $）中的基本脱位属性。 （$ cr_ {20} fe_ {70} ni_ {10} $ at。％）。最近开发的嵌入式原子方法（EAM）势用于描述合金中的原子相互作用。分子静态（MS）计算用于研究局部堆叠断层能量（SFE），解离距离，而MD则使用MD来研究施加的剪切应力下的解离距离，这是温度和应变速率的函数。结果表明，与ASS模型合金相比，需要更高的临界应力以移动HEA合金中的位错。错位迁移率的仿真结果的理论研究表明，简单的构型迁移率定律允许在三个数量级以上的合金中预测两种合金的脱位速度，涵盖了声子阻力状态和通过脱位从局部硬配置中脱离的脱位引起的热激活状态。
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative of Austenitic Stainless Steel (ASS) ($Cr_{20}Fe_{70}Ni_{10}$ at. %). Recently developed embedded-atom method (EAM) potentials were used to describe the atomic interactions in the alloys. Molecular Statics (MS) calculations were used to study the dislocation properties in terms of local stacking fault energy (SFE), dissociation distance while MD was used to investigate the dissociation distance under applied shear stress as a function of temperature and strain rate. It was shown that higher critical stress is required to move dislocations in the HEA alloy compared with the ASS model alloy. The theoretical investigation of simulation results of the dislocation mobility shows that a simple constitutive mobility law allows to predict dislocation velocity in both alloys over three orders of magnitude, covering the phonon drag regime and the thermally activated regime induced by dislocation unpinning from local hard configurations.
