高等研究院 Institute for Advanced Study
Ab-initio calculation of lattice thermal
conductivity from ShengBTE
Dr. Li Wu, Ph.D.
Chinese Academy of Sciences
About the speaker
Dr. Li is an Engineer Researcher at CEA-Grenoble, France. He received his BSc from Zhengzhou University, and his PhD from Institute of Physics, CAS in 2011. After that he did a postdoc at CEA-Grenoble. Before moving back in 2015, he worked at SCM, Netherlands, as a Marie Curie Fellow.
The thermal conductivity is a crucial property of materials in many applications such as thermoelectric and heat management. Parameter-free calculations in materials science are becoming increasingly important when searching for new materials with desired functionalities and understanding unusual behaviors of complex materials.
In this talk, Dr. Li will explain how we calculate materials' thermal transport properties by using Boltzmann's transport equation without any adjustable parameters, particularly from our open source ShengBTE software package (http://www.shengbte.org/). He will then illustrate this with specific examples ranging from simple systems such as Si to complex thermoelectric skutterudites, for which the reduction mechanism of thermal conductivity upon filling atoms in the cage-like structure will be elucidated. Application to monolayer MoS2, a promising alternative to Si for next generation electronics, will be also presented. In the last part, he will discuss the existing challenges and strategies for extending the methodology to study systems with increasing complexity.
时间: 2015年4月29日 下午2:00-3:00
All are welcome！