Revealing the interface characteristic of the semi-coherent Co(111)/WC(0001) interface: a first principles investigation. Issue 20 (18th October 2022)

• Record Type: Journal Article
• Authors: Yang, Ancang; Duan, Yonghua; Peng, Mingjun; Shen, Li; Qi, Huarong
• Is Part Of: Philosophical magazine. Volume 102:Issue 20(2022)
• Page Start: 2031
• Page End: 2055
• Publication Date: 2022-10-18
• Subjects: First-principles -- Co(111)/WC(0001) interface -- adhesion work -- interface energy -- fracture mechanism; Condensed matter -- Periodicals; Physics -- Periodicals; Matière condensée -- Périodiques; Physique -- Périodiques; 530.41
• DOI: 10.1080/14786435.2022.2087925
• Languages: English
• ISSNs: 1478-6435

Abstract

ABSTRACT: In the present work, based on the first-principles calculations, we systematically discuss the electronic structure, adhesion work, interface energy, chemical bonding strength and interfacial mechanical failure forms of semi-coherent Co(111)/WC(0001) interface. After relaxation, the interface configurations of the middle top (MT) sites migrate toward the hexagonal close-packed hollow top sites (HCP), indicating that the MT occupancy is unstable. The atoms at the interface are more inclined to the HCP sites. The calculated results indicate that the C-terminated HCP1 site interface configuration has the largest adhesion work and the smallest interface energy, which depends on the formation of strong C-Co covalent bonds at the interface. Finally, the strong Co/WC interface configuration formed in the WC-Co composites can effectively carry out load transfer and reduce stress concentration, improving the strength and plasticity of the composites.