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

Professor, Hefei Institutes of Physical Science, Chinese Academy of Science, PR~China, 2014-present
Associated Researcher, Materials Science & Engineering, Northwestern University, USA, 2013-2014
Postdoc, Materials Science & Engineering, Northwestern University, USA, 2009-2013
Postdoc, Fritz-Haber-Institute, Max-Planck-Society, Berlin, Germany, 2008-2009
Ph.D., Fritz-Haber-Institute, Max-Planck-Society, Berlin, Germany, 2003-2008
M.S., Institute of Solid State Physics, Chinese Academy of Sciences, PR~China, 2000-2003
B.S., Physics Department, Qufu Normal University, PR~China, 1996-2000
Selected Publications
1) Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals , Nature , 2014 , 2014年508卷
2) Nonlocal first-principles calculations in Cu-Au and other intermetallic alloys , Physical Review Letter , 2014 , 2014年112卷
3) Prediction of new stable compounds and promising thermoelectric in the Cu-Sb-Se system , Chemistry of Materials , 2014 , 2014年26卷
4) Structure determination of an amorphous compound AlB4H11 , Chemical Science , 2012 , 2012年3卷
5) 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
6) First-principles prediction of intermediate products in the decomposition of metal amidoboranes , The Journal of Physical Chemistry C , 2012 , 2012年116卷
7) Crystal structures, phase stabilities, and hydrogen storage properties of metal amidoboranes , The Journal of Physical Chemistry C , 2012 , 2012年116卷
8) Theoretical prediction of metastable intermediates in the decomposition of Mg(BH4)2 , The Journal of Physical Chemistry C , 2012 , 2012年116卷
9) First-principles insight into the degeneracy of ground state LiBH4 structures , Physical Review B , 2012 , 2012年86卷
10) First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors , Physical Review B , 2012 , 2012年85卷
11) Theoretical prediction of different decomposition paths for Ca(BH4)2 and Mg(BH4)2 , Physical Review B , 2010 , 2010年82卷
12) First-principles statistical mechanics approach to step decoration at surfaces , Chem. Phys. Lett. , 2008 , 2008年465卷
13) On the accuracy of first-principles lateral interactions: Oxygen at Pd(100) , Physical Review B , 2007 , 2007年75卷
14) Density-functional theory investigation of oxygen adsorption at Pd(11N) (N=3,5,7): Influence of neighboring steps , Physical Review B , 2006 , 2006年74卷
15) Fast Mass Transport Kinetics in B20H16: A High-Capacity Hydrogen Storage Material , The Journal of Physical Chemistry C , 2013 , 2013年117卷
16) First principles studies of phase stability and crystal structures in Li-Zn mixed-metal borohydrides , Physical Review B , 2013 , 2013年88卷
17) Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principle calculations , Physical Review B , 2011 , 2011年84卷
18) O- and H- induced surface core level shifts on Ru(0001): Prevalence of the additivity rule , J. Phys. Condens. Matter. , 2009 , 2009年21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.