English

Physics-Grounded Understanding of Thermal Boundary Conductance between Ga$_2$O$_3$ and SiC from a Feedforward Neural Network Potential

Materials Science 2026-05-08 v1 Computational Physics

Abstract

Ga2_2O3_3/SiC heterointegration is attractive for ultra-wide-bandgap power electronics, but interfacial thermal boundary conductance (TBC) remains a major heat-removal bottleneck. Direct experimental access to intrinsic atomistic interfacial transport remains limited, particularly for ideally synthesized materials with defect-free interfacial contact. First-principles simulations are too expensive at relevant length and time scales, while empirical Molecular Dynamics (MD) potentials often lack transferability across oxide and carbide bonding environments. We develop a unified feedforward neural network potential and validate it against density-functional data, bulk phonon dispersions, and anisotropic thermal-conductivity trends in both β\beta-Ga2_2O3_3 and SiC. Nonequilibrium simulations show that TBC decreases with transport length, increases with temperature, and is consistently higher for Ga2_2O3_3(2ˉ01)(\bar{2}01)/SiC(0001) than for Ga2_2O3_3(100)/SiC(0001). These trends are explained by attenuation of long-mean-free-path carriers, enhanced incoherent and anharmonic interfacial exchange within broadly unchanged spectral channels, and stronger bonding and vibrational coupling at the (2ˉ01)(\bar{2}01) interface. The results show how a single transferable feedforward neural network potential can enable large-scale transport prediction and physics-grounded mechanistic understanding of thermal boundary conductance. Code for NEP training and simulation workflows is available at the project repository https://github.com/knowhow07/TBC_Ga2O3_SiC.git

Keywords

Cite

@article{arxiv.2605.05620,
  title  = {Physics-Grounded Understanding of Thermal Boundary Conductance between Ga$_2$O$_3$ and SiC from a Feedforward Neural Network Potential},
  author = {Nuohao Liu and Chen Shen and Yue Cao and Song Xue and Pingfan Wu and Zongfang Lin and Masood Mortazavi and Liang Peng and Izabela Szlufarska and Jiechen Wang},
  journal= {arXiv preprint arXiv:2605.05620},
  year   = {2026}
}

Comments

10 pages main text, 7 figures. Corresponding author: Jiechen Wang