Work

Mg and native defects in cubic silicon carbide from first principles

Year: 2025

Type: article

Abstract: The diffusion of Mg defects in 3C-SiC is studied using the density functional theory. Mg has the highest burn-in rate as a transmutant in 3C-SiC when it is placed in high-energy neutron irradiation environment of a fusion reactor. The presence and evolution of transmutant defects impact thermal and mechanical properties of this important structural material. This study is focused on understanding the structure, stability, and evolution of Mg defects and the interaction of Mg with native defects in 3C-SiC. Our calculations of diffusion coefficients for different Mg defects suggest that Mg is likely to diffuse faster in pristine 3C-SiC than in the damaged one, in agreement with earlier experimental observations.

Source: Journal of Physics D Applied Physics

DOI: 10.1088/1361-6463/ade263

Authors: Rafi Ullah, Dane D Morgan, Izabela Szlufarska

Institution: University of Wisconsin–Madison

Language: English

Topic: Fusion materials and technologies

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,325

Funder: U.S. Department of Energy