Impact of vacancy defects on the thermal conductivity of BaAgBi: a comprehensive study using molecular dynamics simulations with neural network potentials

Author:

Du Yunzhen123,Yao Yuan13,Peng Kunling4,Duan Jizheng23,Hao Changwei23,Tian Yuan23,Duan Wenshan1,Yang Lei235ORCID,Lin Ping6ORCID,Zhang Sheng4

Affiliation:

1. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China

2. Advanced Energy Science and Technology Guangdong Laboratory, Huizhou 516000, China

3. Institute of Modern Physics, Chinese Academy of Science, Lanzhou 730000, China

4. Center for Basic Teaching and Experiment, Nanjing University of Science and Technology, Jiangyin 214443, China

5. School of Nuclear Science and Technology, University of Chinese Academy of Science, Beijing 100043, China

6. School of Intelligent Manufacturing, Weifang University of Science and Technology, Weifang, 262700, China

Abstract

The presence of vacancy defects significantly impacts thermal properties of materials.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

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