Site-Projected Thermal Conductivity: Application to Defects, Interfaces, and Homogeneously Disordered Materials

Journal Article · 18 November 2024 · Physica Status Solidi. Rapid Research Letters

DOI: https://doi.org/10.1002/pssr.202400306 · OSTI ID:2479485

Gautam, Aashish  ^[1]; Lee, Yoon Gyu  ^[1]; Ugwumadu, Chinonso Ephraim  ^[2]; Nepal, Kishor  ^[1]; Nakhmanson, Serge  ^[3]; Drabold, David A.  ^[1]

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1. Ohio University, Athens, OH (United States)
2. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
3. University of Connecticut, Storrs, CT (United States)

With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the site-projected thermal conductivity that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green–Kubo thermal transport equations. The effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon–germanium alloys is demonstrated. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of the method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: Office of Naval Research (ONR); Advanced Cyberinfrastructure Coordination Ecosystem; U.S. National Science Foundation (NSF); USDOE
• Grant/Contract Number: 89233218CNA000001
• OSTI ID: 2479485
• Report Number(s): LA-UR--24-30622
• Journal Information: Physica Status Solidi. Rapid Research Letters, Journal Name: Physica Status Solidi. Rapid Research Letters Journal Issue: 2 Vol. 19; ISSN 1862-6254
• Publisher: WileyCopyright Statement
• Country of Publication: United States
• Language: English