Revisiting W–ZrC interfaces: A first principles study

Mukhopadhyay, Saikat; Wirth, Brian D.

doi:10.1063/5.0092008

Title: Revisiting W–ZrC interfaces: A first principles study

Journal Article · 15 July 2022 · Journal of Applied Physics

DOI: https://doi.org/10.1063/5.0092008 · OSTI ID:1979086

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University of Tennessee, Knoxville, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
University of Tennessee, Knoxville, TN (United States)

We investigate W–ZrC interfaces using first-principles calculations based on the density functional theory. There have been theoretical and experimental studies exploring W–ZrC interfaces, however, the debate regarding the most stable interface continues to persist. In this study, we systematically simulated various W–ZrC interfaces merging W and ZrC surfaces with different orientations. Subsequently, we evaluated their stabilities and explained the corresponding stabilities in terms of the nature of bonding and charge-transfer processes at the interface. We find ZrC(111)–W(110) is the most stable interface with higher adhesive energy than the other interfaces. The additional stability associated with the ZrC(111)–W(110) results from significant interface reconstruction. Three layers of W and ZrC adjacent to the interface are involved in the charge-transfer process leading to stronger ionic bonds in ZrC(111)–W(110) as compared to the other potential candidate: ZrC(100)–W(100). The C and W atoms are found to be displaced from their symmetric position during the reconstruction process at the interface to facilitate stronger bonds with shorter W–C and W–Zr bonds in ZrC(111)–W(110) as compared to ZrC(100)–W(100). This leads to stronger covalent bonds in ZrC(111)–W(110) than that in ZrC(100)–W(100). Therefore, we conclude that the stronger covalent and ionic forces in ZrC(111)–W(110) than those in ZrC(100)–W(100) are responsible for making ZrC(111)–W(110) to be the most stable interface. In conclusion, this study addresses the long-standing question of the most stable W–ZrC interface and derives a number of implications for other W-transition metal carbide interfaces which are potential candidates for improving the mechanical properties of plasma facing materials.

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Research Organization:: University of Tennessee, Knoxville, TN (United States); University of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: SC0021412; AC02-05CH11231

OSTI ID:: 1979086

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 3 Vol. 132; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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