影响$Cr_{15}Fe_{46}Mn_{17}Ni_{22}$和$Cr_{20}Fe_{70}Ni_{10}$合金力学行为的元素位错性质的原子动力学研究
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
摘要：
采用分子动力学模拟方法研究了无钴高熵模型合金（$Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %）与奥氏体不锈钢（ASS）（$Cr_{20}Fe_{70}Ni_{10}$，%).最近开发的嵌入原子方法（EAM）的潜力被用来描述合金中的原子相互作用。分子静力学（MS）计算被用来研究位错的本地堆垛层错能（SFE），解离距离方面的性能，而MD被用来调查的解离距离下施加的剪切应力作为温度和应变速率的函数。结果表明，与ASS模型合金相比，HEA合金中的位错移动需要更高的临界应力。的位错迁移率的模拟结果的理论研究表明，一个简单的本构迁移率法允许预测在两种合金中的位错速度超过三个数量级，涵盖声子拖曳制度和热激活制度引起的位错unpinning从本地硬配置。
英文摘要：
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.
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