FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity

FourPhonon_GPU：一种用于计算声子散射率与热导率的GPU加速框架

FourPhonon_GPU: A GPU-accelerated framework for calculating phonon scattering rates and thermal conductivity

针对声子散射计算成本过高的问题，研究提出基于FourPhonon的GPU加速框架FourPhonon_GPU，采用CPU-GPU异构策略实现散射率计算超25倍、总运行超10倍加速，且精度无损、可扩展性好，为声子输运建模和材料发现提供高效工具。

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal conductivity is associated with diverse sources of uncertainty. As a viable alternative to experiment, the combination of density functional theory (DFT) simulations and the solution of Boltzmann transport equation is currently considered as the most trusted approach to examine thermal conductivity. The main bottleneck of the aforementioned method is to acquire the a…

Examining the thermal conductivity of half-Heusler alloy TiNiSn by first-principles calculations

The thermoelectric properties of half-Heusler alloy TiNiSn have been studied for decade, however, theoretical report on its thermal conductivity is still little known, because it is difficult to estimate effectively the lattice thermal conductivity. In this work, we use the ShengBTE code developed recently to examine the lattice thermal conductivity of TiNiSn. The calculated lattice thermal conductivity at room temperature is 7.6 W/mK, which is close to the experimental value of 8 W/mK. We also find that the total and lattice thermal conductivities dependent temperature are in good agreement w…

晶体固体晶格热导率预测中的计算不确定性

Computational uncertainties in lattice thermal conductivity prediction of crystalline solids

本文系统评估了50种半导体晶格热导率预测中BTE求解器、DFT软件包、交换关联泛函及机器学习力场所引入的计算不确定性，发现求解器和软件包误差较小，而泛函差异超过20%，并指出基础机器学习模型仅适用于粗筛。

铀氮化物中热输运：点缺陷、非谐性及电子贡献的影响

Thermal Transport in Defective Uranium Nitride: Effects of Point Defects, Anharmonicity, and Electronic Contributions

研究铀氮化物中点缺陷对热输运的影响，结合机器学习势能面与Green-Kubo和正常模式分析方法，揭示缺陷对热导率的降低作用及非谐性与电子贡献的协同效应。