Faculty Profile
  Yongsheng Zhang
Department: Hefei Institutes of Physical Science, Chinese Academy of Sciences
Mailing Address:
350 Shushanhu Road, Hefei, Anhui, PR~China
Postal Code:

Research Profile

      under construction ......
Selected Publications
1) Lattice thermal conductivity evaluated using elastic properties , Physical Review B , 2017 , 2017年95卷
2) Dual effects of lone-pair electrons and rattling atoms in CuBiS2 on its ultralow thermal conductivity , Physical Review B , 2017 , 2017年96卷
3) The microscopic origin of low thermal conductivity for enhancedthermoelectric performance of Yb doped MgAgSb , Acta Materialia , 2017 , 2017年128卷
4) Pressure Induced Thermoelectric Enhancement in SnSe Crystals , Journal of Materials Chemistry A , 2016 , 2016年4卷
5) Band structure engineering in highly degenerate terahedrites through isovalent doping , Journal of Materials Chemistry A , 2016 , 2016年4卷
6) Origin of low thermal conductivity in SnSe , Physical Review B , 2016 , 2016年94卷
7) Porous BN for hydrogen generation and storage , Journal of Materials Chemistry A , 2015 , 2015年3卷
8) Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals , Nature , 2014 , 2014年508卷
9) Nonlocal first-principles calculations in Cu-Au and other intermetallic alloys , Physical Review Letter , 2014 , 2014年112卷
10) Prediction of new stable compounds and promising thermoelectric in the Cu-Sb-Se system , Chemistry of Materials , 2014 , 2014年26卷
11) Crystal Structures, Phase Stability, and Decomposition Reactions in the Quaternary Mg-B-N-H Hydrogen Storage System , The Journal of Physical Chemistry C , 2014 , 2014年118卷
Recruitment information
The research in my group is centered on computational materials science, and specifically first-principles simulation tools. These computational methods have been developed as major fields, which can be competed with experimental measurements in the advanced functional materials hunting. We are currently focusing on materials for alternative energies and sustainability (hydrogen, thermoelectrics, and catalysis): the discovery of novel hydrogen storage materials, enhancement thermoelectric performance, understanding the mechanism of atoms/molecules adsorption at surfaces and the theoretical prediction of new materials. Another key research interest involves methodologies for bridging time and length scale in materials science. To avoid the computationally quite demanding first-principles calculations, we couple first-principles with Monte-Carlo methods and mean-field methods. These types of hybrid methods are yielding truly predictive models of microstructural evolution and mechanical properties in novel materials.