Atomic structure, tensile property, and dislocation behavior of Fe-W interfaces from molecular dynamics simulation

Mi S. T.; Wu C. Y.; Liu L. C.; Fan J. L.; Gong H. R.

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Atomic structure, tensile property, and dislocation behavior of Fe-W interfaces from molecular dynamics simulation

机译：来自分子动力学模拟Fe-W界面的原子结构，拉伸性能和脱位行为

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Molecular dynamic simulations based on a recently constructed potential reveal that quasi-repeating patterns could appear in both Fe(110)/W(110) and W(110)/Fe(110) interfaces, and that three kinds of atomic displacements of Fe atoms because of the Fe-W interaction intrinsically bring about the interesting quasi-repeating patterns of the Fe-W interfaces. It is also found that the Fe-W interface becomes more brittle with less critical strains under tensile loading than pure Fe or W, which is fundamentally attributed to the movement of the interface dislocations as a result of the lattice mismatch between Fe and W. Interestingly, the dislocation loops could be formed in the Fe-W interface under tensile loading due to the pinning of the < 100 > edge dislocations by the edge dislocations of 1/2 < 111 >, whereas no dislocation loop would be generated in pure Fe or W.

机译：基于最近构建的势场的分子动力学模拟表明，在Fe（110）/W（110）和W（110）/Fe（110）界面中都可能出现准重复模式，并且由于Fe-W相互作用，Fe原子的三种原子位移本质上导致了Fe-W界面有趣的准重复模式。还发现，与纯Fe或W相比，Fe-W界面在拉伸载荷下变得更脆，临界应变更小，这从根本上归因于Fe和W之间晶格失配导致的界面位错移动。有趣的是，在拉伸载荷下，由于1/2<111>的边缘位错钉扎<100>边缘位错，Fe-W界面可以形成位错环，而在纯Fe或W中不会产生位错环。

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《Journal of Physics. Condensed Matter》 |2021年第14期|共8页
作者
Mi S. T.; Wu C. Y.; Liu L. C.; Fan J. L.; Gong H. R.;
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作者单位

Cent South Univ State Key Lab Powder Met Changsha 410083 Hunan Peoples R China;

Hunan First Normal Univ Dept Educ Sci Changsha 410205 Hunan Peoples R China;

Cent South Univ State Key Lab Powder Met Changsha 410083 Hunan Peoples R China;

Cent South Univ State Key Lab Powder Met Changsha 410083 Hunan Peoples R China;

Cent South Univ State Key Lab Powder Met Changsha 410083 Hunan Peoples R China;

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正文语种 eng
中图分类物质分子运动论;
关键词
Fe-W interface; atomic structure; tensile property; dislocation behavior; molecular dynamic simulation;

机译：Fe-W界面;原子结构;拉伸性质;位错行为;分子动态模拟;

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Atomic structure, tensile property, and dislocation behavior of Fe-W interfaces from molecular dynamics simulation

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