Faculty Profile
  Xing-Qiu CHEN
Department: School of Materials Science and Engineering
Mailing Address:
Institute of Metal Research, Chinese Academy of Sciences (CAS), 72 Wenhua Road, Shenyang 110016, China
Postal Code:

Research Profile

8/1994-7/1998: B. S. in Metallurgy
School of Materials and Metallurgy, Northeastern University, China
9/1998-3/2001: M. S. in Metallurgy Science and Engineering
School of Materials and Metallurgy, Northeastern University, China
4/2001-5/2004: Ph.D. in Physical Chemistry
Institute of Physical Chemistry, University of Vienna, Austria

Professional Experience
6/2004-2/2007: Postdoctoral research associate
Institute for Physical Chemistry, University of Vienna 
Vienna Center for Computational Materials Science, Austria
3/2007-12/2009: Postdoctoral research fellow
Materials Science and Technology Division
Oak Ridge National Laboratory (ORNL), USA
1/2010-now: Professor 
CAS “Hundred Talent Project”
Shenyang National Laboratory for Materials Science, 
Institute of Metal Research (IMR), Shenyang
Chinese Academy of Science (CAS), China.,

Research direction,
His main scientific interests are mainly concerned with the computer modeling of materials properties using quantum mechanical methodologies and computational materials design. By emphasizing the closely experimental collaborations for the specified scientific issues, his primary interest is the application of advanced theories in combination with supercomputers to gain insight into the fundamental and technological relevant aspects of materials. Right now, his research group is strongly tiding with international partners from European, USA and Japan. Currently, his scientific projects focus on: 
1) High-performance structural materials (high-strength or hard materials: thermodynamic and mechanical properties; the behavior of interstitial constituents in structural materials); 
2) Materials under extreme conditions (Pressure/temperature effects on the phase diagram of real materials including metal-insulator transitions, electronic reconstructions and structural distortions);
3) Topological materials (a wide class of materials with unusual strong exchange and correlation interactions) and novel metals (topological (semi)metals which exhibit unique 3D Dirac-like fermions);
4) Multiscale modeling of materials in developing the integration and linkage across length and time scales with covering the gaps and limitations among various methods of computation and simulation.

Selected publications
    1)	Dianzhong Li, Xing-Qiu Chen, Paixian Fu, Xiaoping Ma, Hongwei Liu, Yun Chen, Yanfei Cao, Yikun Luan, Yiyi Li, Inclusion flotation-driven channel segregation in solidifying steels, Nature Communications, 5, 5572 (2014). Highlighted by Nature Materials, 14, 13 (2015).

    2) Weiwei Xing, Peitao Liu, Xiyue Cheng, Haiyang Niu, Hui Ma, Dianzhong Li, Yiyi Li, Xing-Qiu Chen, Vacancy formation enthalpy of filled d-band noble metals by hybrid functionals, Phys. Rev. B, 90, 144105 (2014).

    3) Weiwei Xing, Xing-Qiu Chen, Qing Xie, Gang Lu, Dianzhong Li, Yiyi Li, Unified mechanism for hydrogen trapping at metal vacancies, International Journal of hydrogen energy, 39, 11321-11327 (2014).

    4) Xiyue Cheng, Ronghan Li, Yan Sun, Xing-Qiu Chen, Dianzhong Li, and Yiyi Li, Ground-state phase in the three-dimensional topological Dirac semimetal Na3Bi, Phys. Rev. B, 89, 245201 (2014).

    5) Xiyue Cheng, Wei Zhang, Xing-Qiu Chen*, Haiyang Niu, Peitao Liu, Kui Du, Gang Liu, Dianzhong Li, Hui-ming Cheng, Hengqiang Ye and Yiyi Li, Interstitial-boron solute strengthened WB3+x, Appl. Phys. Lett., 103, 171903 (2013). 

    6)	Yan Sun, Zhicheng Zhong, T. Shirakawa, C. Franchini, Dianzhong Li, Yiyi Li, S. Yunoki, Xing-Qiu Chen*, Rock-salt SnS and SnSe: Native topological crystalline insulators, Phys. Rev. B, 88, 235122 (2013). This prediction was recently confirmed by an indenpended experimental group led by Professor Q.K. Xue in Tsinghua University (see Advanced Materials, 27, 4150-4154 (2015).

    7) Haiyang Niu, Xing-Qiu Chen, Shibing Wang, Dianzhong Li, Yiyi Li, Superhard crystalline carbon allotropes constructed via cold compression of graphite and nanotubes. Phys. Rev. Lett., 108, 135501 (2012). 

    8)	Zhijun Wang, Yan Sun, Xing-Qiu Chen, Cesare Franchini, Xi Dai, Zhong Fang, Dirac semimetal and topological phase transitions in A3Bi (A = Na, K, Rb), Phys. Rev. B, 85,195320 (2012). In particular, this work was collaborated with Professor Z. Fang at IOP, China and has been experimentally confirmed by three indepdented international teams (see Science, 343, 864-867 (2014); Science, 347, 294-298 (2015), and  Science, 350, 413-416 (2015).

    9) Haiyang Niu, Jiaqi Wang, Xing-Qiu Chen, Dianzhong Li, Yiyi Li, Petr Lazar, Raimund Podloucky, Aleksey Kolmogorov, Structure, bonding, and possible superhardness of CrB4, Phys. Rev. B, 85, 144116, (2012). 

   10) Xing-Qiu Chen, Haiyang Niu, Dianzhong Li, Yiyi Li, Modeling hardness of polycrystalline materials and bulk metallic glasses, Intermetallics, 19, 1275-1281 (2011). 

   11) Xing-Qiu Chen, Haiyang Niu, Dianzhong Li, and Yiyi Li, Hardness of T-carbon: density functional theory calculations, Phys. Rev. B, 84, 121405 (2011). 
   12)Yan Sun, Xing-Qiu Chen, Seiji Yuniko, Dianzhong Li, and Yiyi Li, New Family of Three-Dimensional Topological Insulators in the Antiperovskite Structure, Phys. Rev. Lett, 105, 216406 (2010).
  13)D. Xiao, Y. Y. Gui, W. Feng, J. Wen, W. Zhu, Xing-Qiu Chen, G. Malcolm Stocks, and Z. Y. Zhang, Half-Heusler Compounds as A New Class of Three-dimensional Topological Insulators, Phys. Rev. Lett, 105, 096404 (2010).
  14)E. Bauer, G. Rogl, Xing-Qiu Chen, R. T. Khan, H. Michor, G. Hilscher, E. Royanian, K. Kumagai, D. Z. Li, Y. Y. Li, R. Podloucky, and P. Rogl, Unconventional Superconducting Phase in the Weakly Correlated Noncentrosymmetric Mo3Al2C Compound, Phys. Rev. B, 82, 064511 (2010). [PRB Editors’ Suggestion and Highlight in APS Physics: Unconventional Pairs].
   15)Wenguang Zhu, Xiaofeng Qiu, Violeta Lancu, Xing-Qiu Chen, Hui Pan, Wei Wang, Nada M. Dimitrijevic, Tijana Rajh, Harry M. Meyer, III, M. Parans Paranthaman, G. M. Stocks, Hanno H. Weitering, Baohua Gu, Gyula Eres, and Zhenyu Zhang, Band Gap Narrowing of Titanium Oxide Semiconductors by Noncompensated Anion-Cation Codoping for Enhanced Visible-Light Photoactivity, Phys. Rev. Lett., 103, 226401 (2009). PRL Editor’s Suggestion.
   16)T. Kawakami, Y. Tsujimoto, H. Kageyama, Xing-Qiu Chen, C. L. Fu, C. Tassel, A. Kitada, S. Suto, K. Hirama, Y. Sekiya, Y. Makino, T. Okada, T. Yagi, N. Hayashi, K. Yoshimura, S. Nasu, R. Podloucky, and M. Takano, Spin Transition in a Four-Coordinate Iron Oxide, Nature Chemistry, 1, 371 (2009). News and Views in Nature: Magnetic Materials: A Striking Transition; Cover Picture of Nature Chemistry: Iron squares up to Spin Transitions.
   17)Xing-Qiu Chen, C. L. Fu, Maja Krcmar, and G. S. Painter, Electronic and Structural Origin of Ultra-Incompressibility of 5d Transition-Metal Diborides MB2 (M = W, Re, Os), Phys. Rev. Lett., 100, 196403 (2008). Features: Extremely Strong – Scientists seek to recreate the strength of diamonds in artificial materials, ORNL Review, 41 (No.2), 10 (2008).
   18)Ernst Bauer, Andriy Grytsiv, Xing-Qiu Chen, Nataliya Melnychenko-Koblyuk, Gerfried Hilscher, Heinrich Kaldarar, Herwig Michor, Esmaeil Royanian, Martin Rotter, Raimund Podloucky, and Peter Rogl, Advanced Materials, 20, 1325 (2008).
   19)C. L. Fu, Maja Kramar, G. S. Painter, and Xing-Qiu Chen, Vacancy Mechanism of High Oxygen Solubility and Nucleation of Stable Oxygen-enriched Clusters in Fe, Phys. Rev. Lett.,99, 225502 (2007).
   20)E. Bauer, A. Grytsiv, Xing-Qiu Chen, N. Melnychenko-Koblyuk, G. Hilscher, H. Kaldarar, H. Michor, E. Royanian, G. Giester, M. Rotter, R. Podloucky, and P. Rogl, Superconductivity in Novel Ge-based Skutterudites: {Sr,Ba}Pt4Ge12, Phys. Rev. Lett., 99, 217001 (2007).
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