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Yongsheng Zhang

Research Interests

  • Hydrogen storage materials
  • Thermoelectric materials
  • Li-ion battery and solid acids electrolyte
  • Fuel cell
  • Bridging time and length scale in materials science and bio-Physics
  • Molecular interaction with surfaces
  • Oxide formation and oxidation catalysis at transition metal surfaces

Current Research

  • Monte-Carlo based crystal-structure prediction method (PEGS+DFT) to predict the crystal structures of complex hydrides, Li-ion batteries and solid acids electrolyte. [PEGS code is provided by Prof. E. Majzoub (University of Missouri) and Prof. V. Ozolins (UCLA), (Phys. Rev. B 77, 104115, 2008)]
  • Prediction new intermediates or decomposition pathways in the decomposition of complex hydrides. 
  • Defects diffusion in complex hydrides
  • Low thermal conductivity in thermoelectric materials


  • Postdoc  Materials Science & Engineering, Northwestern University 2009-present
  • 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



Non-local first-principles calculations in Cu-Au and other intermetallic alloys,
Yongsheng Zhang, Georg Kresse and C. Wolverton
Phys. Rev. Lett. 112, 075502, (2014).

Fast Mass Transport Kinetics in B20H16: A High-Capacity Hydrogen Storage Material,
Kyle Michel, Yongsheng Zhang, and C. Wolverton
J. Phys. Chem. C 117, 19295, (2013).

First principles studies of phase stability and crystal structures in Li-Zn mixed-metal borohydrides,
Yongli Wang, Yongsheng Zhang, and C. Wolverton,
Phys. Rev. B 88, 024119 (2013).

First-principles studies at intermediate products in the decomposition of metal amidoboranes,
Yongsheng Zhang, Tom Autrey and C. Wolverton
J. Phys. Chem. C 116, 26728 (2012).

Structure determination of an amorphous compound AlB4H11,
Xuenian Chen, Yongsheng Zhang, Yongli Wang, Wei Zhou, Douglas A. Knight, Teshome B. Yisgedu, Zhenguo Huang, Hima K. Lingam, Beau Billet, Terrence J. Udovic, Terrence J. Udovic, Gibert M. Brown, Sheldon G. Shore, Christopher M. Wolverton, and Ji-Cheng Zhao
Chem. Sci. 3, 3183 (2012).

First-principles insight into the degeneracy of ground state LiBH4 structures,
Yongsheng Zhang, Yongli Wang, Kyle Michel, and C. Wolverton,
Phys. Rev. B 86, 094111 (2012).

Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics-role of Sb valency and Cu d levels
Dat Do, Vidvuds. Ozolins, S. D. Mahanti, Mal-Soon. Lee, Yongsheng Zhang, and C. Wolverton,
J. Phys. Condens. Matter, 24, 415502 (2012)

Crystal structures, phase stabilities, and hydrogen storage properties of metal amidoboranes
Yongsheng Zhang and C. Wolverton
J. Phys. Chem. C, 116, 14224 (2012)

Theoretical prediction of metastable intermediates in the decomposition of Mg(BH4)2
Yongsheng Zhang, Eric Majzoub, Vidvuds Ozolins, and C. Wolverton,
J. Phys. Chem. C, 116, 054306 (2012)

First-principles description of anomalously low lattice thermal conductivity in  thermoelectric Cu-Sb-Se ternary semiconductors
Yongsheng Zhang, Eric Skoug, Jeffrey Cain, Vidvuds Ozolins,Donald Morelli, and C. Wolverton,
Phys. Rev. B 85, 054306 (2012)
[PS: This work has been selected as a research highlight topic for the EFRC (Energy Frontier Research Center) newsletter on the Oct. issue:]

Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations
Dipuneet S. Aidhy, Yongsheng Zhang, and Chris Wolverton,
Phys. Rev. B 84, 134103 (2011)

Theoretical prediction of different decomposition paths for Ca(BH4)2 and Mg(BH4)2,
Yongsheng Zhang, Eric Majzoub, Vidvuds Ozolins, and Chris Wolverton,
Phys. Rev. B 82, 174107 (2010)