作者
Wei Li, Xianghe Peng, Alfonso HW Ngan, Jaafar A El-Awady
发表日期
2021/12/16
期刊
Modelling and Simulation in Materials Science and Engineering
卷号
30
期号
2
页码范围
025001
出版商
IOP Publishing
简介
First principles calculations of the energies and relaxation of unreconstructed low-index surfaces, ie (001),(011) and (111) surfaces, in NiCoCr and NiFeX (X= Cu, Co or Cr) equiatomic multi-principal element alloys (MPEAs) are presented. The calculations were conducted for 12-layer slabs represented by special quasi-random supercells using the projector augmented wave method within the generalized gradient approximation. While experimental predictions are unavailable for comparison, the calculated surface energies agree fairly well with those from thermodynamic modeling and a bond-cutting model. In addition, the calculations unveil an important surface structure, namely, that the topmost surface layer is in contraction except for the (001) surface of NiFeCr alloy, the next layer below is in extension, and the bulk spacing is gradually recovered from the subsequent layers down. Additionally, the surface …
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