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First-principles calculations of interface characteristics between LaS/CeS and γ?Fe
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School of Materials and MetallurgySchool of Rare Earth,Inner Mongolia University of Science and Technology

Clc Number:

O647

Fund Project:

The Project was supported by the National Natural Science Foundation of China (Grant No.51761034).

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    Abstract:

    In order to investigate the heterogeneous-interface characteristics between LaS/CeS and γ-Fe, the edge-to-edge matching (E2EM) model was employed to calculate the atomic matching mismatch between LaS/CeS and γ-Fe from the crystallographic point view. On the basis of the crystallographic calculations, the first-principle calculation based on the density functional theory was performed to calculate the interfacial bonding characteristics and the interface energy between LaS/CeS and γ-Fe on the atomic scale. The crystallographic calculations indicated that the minimum of the interatomic spacing misfit between LaS/CeS and γ-Fe along the matching direction was 10.63%/10.52%, and the minimum of interplanar spacing mismatch is 2.04%/3.32%, respectively. The rough orientation relationships (ORs) were predicted as follows: LaS∥γ-Fe &LaS∥γ-Fe and LaS∥γ-Fe &LaS∥γ-Fe; CeS∥γ-Fe &CeS∥γ-Fe and CeS∥γ-Fe &CeS∥γ-Fe. Based on the predicted ORs, six interface models with different atomic terminations were constructed using the coherent interface approximation. The first-principles calculations showed that the adhesion work of the interface between LaS/CeS and γ-Fe with the lowest interatomic mismatch was 4.78J·m-2/3.65J·m-2,which indicated the larger bonding strength of the interface between LaS/CeS and γ-Fe with the lower interatomic mismatch. The interface bond was dominated by the metal bond. The calculations of interface energy between LaS/CeS and γ-Fe indicated that the smaller the interatomic mismatch was, the lower the interface energy was obtained. The interface energy between LaS/CeS and γ-Fe with the lowest interatomic mismatch was -0.58J·m-2/-3.43J·m-2. The first-principles calculations can provide the theoretical foundations from the energetics point view for the crystallographic matching between LaS/CeS and γ-Fe. current method.

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[Zhou Yin, Ji Yunping, Qi Jianbo, Xin Haohao, Li Yiming. First-principles calculations of interface characteristics between LaS/CeS and γ?Fe[J]. Rare Metal Materials and Engineering,2022,51(12):4551~4560.]
DOI:10.12442/j. issn.1002-185X.20210995

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History
  • Received:November 14,2021
  • Revised:January 26,2022
  • Adopted:February 09,2022
  • Online: January 19,2023
  • Published: December 30,2022