Modified embedded-atom method interatomic potential for Mg–Y alloys
Modified embedded-atom method interatomic potential for Mg–Y alloys
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DOI：
10.1088/1361-651x/aacfd2
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发表时间：
2018-07
影响因子：
1.8
通讯作者：
R. Ahmad;S. Groh;M. Ghazisaeidi;W. Curtin
中科院分区：
文献类型：
--
作者：
R. Ahmad;S. Groh;M. Ghazisaeidi;W. Curtin
基于纯Mg的次近邻修正嵌入原子势（MEAM），建立了Mg-Y二元系的原子间相互作用势。Mg-Y势适合于一系列关键物理性质，无论是实验的还是通过第一原理方法计算的，包括Y与基底和金字塔堆垛层错的相互作用能，以及B2 Mg-Y金属间相的性质。得到合理的协议比现有的潜力在文献中，但仍然存在差异的微妙，但重要的方面Y溶质镁。对Mg，Y溶质与锥型Ⅱ类位错+ α类位错和{ 10 1 <$2}<$1 <$0 11类位错-孪晶界面相互作用中Y错配体积势的预测与最近的密度泛函理论结果进行了比较，得到了合理的精度.在光谱的结果在这里提出的光，这种Mg-Y MEAM电位的适用性和局限性，调查各种塑性现象的Mg-Y固溶体合金进行了仔细的讨论。
An interatomic potential for the Mg–Y binary system is developed within the framework of the second-nearest-neighbor modified embedded-atom method (MEAM) based on a very good MEAM potential for pure Mg. The Mg–Y potential is fitted to a range of key physical properties, either experimental or computed by first-principles methods, including the Y interaction energy with basal and pyramidal stacking faults, and properties of the B2 Mg–Y intermetallic phase. Reasonable agreement is obtained—much better than existing potentials in the literature—but differences remain for subtle but important aspects of Y solutes in Mg. The predictions of the potential for Y misfit volume in Mg, Y solute interactions with the pyramidal II 〈 c + a 〉 edge dislocation and { 10 1 ¯ 2 } 〈 1 ¯ 011 〉 tension-twin boundary are then compared against recent density functional theory results, and reasonable accuracy is obtained. In light of the spectrum of results presented here, the applicability and limitations of this Mg–Y MEAM potential for investigating various plasticity phenomena in Mg–Y solid solution alloys are carefully discussed.