First Principles Study of CoSb3/Ni Interface Structure and Mechanical Properties

doi:10.1007/s40195-025-01830-4

Abstract

Abstract:

Mechanical stability is critically essential in the design of thermoelectric devices. In this study, we employed first-principles calculations based on density functional theory to investigate the failure mechanisms at the CoSb₃/Ni interface. Our findings reveal that the CoSb₃(100)/Ni(100) and CoSb₃(100)/Ni(111)_1 configurations are favorable interface structures. The ideal tensile strength of the CoSb₃/Ni interface is markedly lower than that of bulk CoSb₃, which can be attributed to structural rearrangements near the interface that weaken the strength of the Co-Sb bonds. Interface failure occurs in CoSb₃, where covalent Sb-Sb bonds exhibit a tendency to soften prior to the ionic Co-Sb bonds due to their comparatively lower rigidity. Consequently, the breakage of the Co-Sb bonds leads to interface failure. Structural failure at both single-layer Sb_CoSb₃(100)/Ni(100) and single-layer Sb_CoSb₃(100)/Ni(111)_1 interfaces results from ruptures in intermediate Co-Sb bonds in CoSb₃, whereas failures at double-layer Sb_CoSb₃(100)/Ni(100) and double-layer Sb_CoSb₃(100)/Ni(111)_1 interfaces stem from fractures in the uppermost Co-Sb bonds. This behavior is primarily driven by atomic rearrangements near the single-layer Sb_CoSb₃ interface, which promote bond formation between Sb-Ni and Co-Ni, thereby enhancing stability within the superstructure of CoSb₃. This study will provide a theoretical basis for the interface design of thermoelectric devices.

Key words: Thermoelectric, Intercfacial structure, Ideal tensile strength, Failure mechanism

Cuicui Shu, Pengcheng Zhai, Xiege Huang, Sergey I. Morozov, Guodong Li, Zhiyuan Pan. First Principles Study of CoSb₃/Ni Interface Structure and Mechanical Properties[J]. Acta Metallurgica Sinica (English Letters), 2025, 38(5): 793-802.

Figures/Tables 8

Fig. 1 Crystal structure: a crystal structure of CoSb3, the Co and Sb atoms represented with dark-blue and brown spheres; b crystal structure of Ni, the Ni atom represented with blue sphere

Table 1 Calculated surface energies, γ, for typical low-index surface for Ni

Ni(100)	Ni(110)	Ni(111)
2.574	2.596	2.271

Table 2 Ef calculated for ten kinds of CoSb3/Ni interfacial structures

Configurations	Formation energy (J/m²)
Single-layer Sb_CoSb₃(100)/Ni(100)	− 1.932
Single-layer Sb_CoSb₃(100)/Ni(110)_1	− 1.140
Single-layer Sb_CoSb₃(100)/Ni(110)_2	− 1.113
Single-layer Sb_CoSb₃(100)/Ni(111)_1	− 1.552
Single-layer Sb_CoSb₃(100)/Ni(111_2	− 1.738
Double-layer Sb_CoSb₃(100)/Ni(100)	− 1.948
Double-layer Sb_CoSb₃(100)/Ni(110)_1	− 1.239
Double-layer Sb_CoSb₃(100)/Ni(110)_2	− 0.934
Double-layer Sb_CoSb₃(100)/Ni(111)_1	− 1.401
Double-layer Sb_CoSb₃(100)/Ni(111)_2	− 1.484

Fig. 2 Tensile stress as a function of tensile strain: a interfaces of CoSb3(100)/Ni(100), b corresponding defect-free single crystals of CoSb3(100) and Ni(100), c interfaces of CoSb3(100)/Ni(111), d corresponding defect-free single crystals of CoSb3(100) and Ni(111)

Fig. 3 Crystal structures of the single-layer Sb_CoSb3(100)/Ni(100) interface during the tensile process: a structure at 0.173 strain corresponding to ideal tensile strength, b structure at the failure strain of 0.196. c The bond lengths (Sb1-Sb2, Sb3-Sb4, Co1-Sb5, Co2-Sb6, Co3-Sb7, Co4-Sb8 bonds) with the increasing tensile strain during the tensile process

Fig. 4 Crystal structures of the double-layer Sb_CoSb3(100)/Ni(100) interface during the tensile process: a structure at 0.105 strain corresponding to the ideal strength, b structure at 0.127 strain before failure strain and c structure at the failure strain of 0.149. d The bond lengths (Co1-Sb1, Co2-Sb2, Co3-Sb3, Co4-Sb4, Sb5-Sb6, Sb7-Sb8 bonds) with the increasing tensile strain during the tensile process

Fig. 5 Crystal structures of the single-layer Sb_CoSb3(100)/Ni(111)_1 interface during the tensile process: a structure at 0.196 strain before failure strain and b structure at the failure strain of 0.208. c The bond lengths (Co1-Sb1, Co2-Sb2, Co3-Sb3, Co4-Sb4, Sb5-Sb7, Sb6-Sb8, Ni1-Sb5, Ni2-Co2 bonds) with the increasing tensile strain during the tensile process

Fig. 6 Crystal structures of the double-layer Sb_CoSb3(100)/Ni(111) interface during the tensile process: a structure at 0.094 strain before failure strain and b structure at the failure strain of 0.105. c The bond lengths (Co1-Sb1, Co2-Sb2, Co3-Sb3, Co4-Sb4, Ni1-Sb5, Ni2-Sb6, Ni3-Sb7 bonds) with the increasing tensile strain during the tensile process

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First Principles Study of CoSb₃/Ni Interface Structure and Mechanical Properties

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