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

Abstract

Abstract 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.