Institute of High Performance Computing


People: Vibrant & Dynamic Culture



Material Science & Engineering (MSE)

Dr. TAN Teck Leong

Dr. TAN Teck Leong

Research Interests:

  • First-principles calculations of alloy structures.
  • Cluster expansion method for alloy thermodynamics and phase diagrams.
  • Code development for computation tools in alloy theory.
  • Statistical thermodynamics.
  • Structural stability of alloy nanostructures (e.g., nanoparticles, nanowires).
  • Design of alloy catalyst for hydrogen fuel cells.
  • Band gap engineering of alloy nanowires.
  • Design of anodes for Li/Na ion batteries.


  • B.Eng. (1st-class Hons.) in Mechanical Engineering, National University of Singapore, 2003.
  • Ph.D. in Materials Science and Engineering, University of Illinois at Urbana-Champaign, 2011.

Published Journals/ Articles:


    • Teck L. Tan, Lin-Lin Wang, D. D. Johnson and Kewu Bai, “Hydrogen Deposition on Pt(111) during Electrochemical Hydrogen Evolution from a First-Principles Multiadsorption-Site Study”, J. Phys. Chem. C 117, 22696-22704, (2013).
    • Man-Fai Ng and Teck L. Tan, “Unveiling Stable Group IV Alloy Nanowires via a Comprehensive Search and Their Electronic Band Characteristics”, Nano Lett. 13, 4951-4956, (2013).
    • O. I. Malyi, V. V. Kulish, Teck L. Tan and S. Manzhos, “A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets”, Nano Energy 2, 1149-1157, (2013).
    • O. I. Malyi, Teck L. Tan and S. Manzhos, “A comparative computational study of structures, diffusion, and dopant interactions between Li and Na insertion into Si”, Appl. Phys. Express 6, 027301, (2013).
    • O. I. Malyi, Teck L. Tan and S. Manzhos, “In search of high performance anode materials for Mg batteries: Computational studies of Mg in Ge, Si, and Sn”, J. Power Sources 233, 341-345, (2013).
    • H. W. Ho, W. D. Song, K. Bai, P. S. Branicio, Teck L. Tan, R. Ji, L.T. Law, C. M. Ng and L. Wang, “Correlation between optical absorption redshift and carrier density in phase change materials”, J. Appl. Phys. 114, 123504, (2013).
    • Teck L. Tan, O. I. Malyi, F. Legrain and S. Manzhos, “Role of Inter-Dopant Interactions on the Diffusion of Li and Na Atoms in Bulk Si Anodes”, MRS Online Proceedings Library 1541, mrss13-1541-f06-13, (2013).
    • F. Legrain, O. I. Malyi, Teck L. Tan and S. Manzhos, “Computational Study of Mg Insertion into Amorphous Silicon: Advantageous Energetics Over Crystalline Silicon for Mg Storage”, MRS Online Proceedings Library 1540, mrss13-1540-e03-06, (2013).
    • H. W. Ho, K. Bai, W. D. Song, Teck L. Tan, R. Zhao, C. M. Ng and L. Wang, “Optical Response Characteristics Arising from Delocalized Electrons in Phase Change Materials”, Acta Mater. 61, 1757-1763, (2012).
    • Teck L. Tan, Lin-Lin Wang, D. D.†Johnson, K. Bai, "A Comprehensive Search for Stable Pt-Pd Nanoalloy Configurations and Their Use as Tunable Catalysts", Nano Lett. 12, 4875 (2012). [Featured in:††and†]
    • Lin-Lin Wang, Teck L. Tan, D. D. Johnson, "Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au", Phys. Rev. B 86, 035438 (2012).
    • Teck L. Tan and D. D. Johnson, ‚Ä®"Unique Truncated Cluster Expansions for Materials Design via Subspace Projection and Fractional Factorial Design", in preparation,†arXiv:1209.6176.
    • Teck L. Tan and D. D. Johnson, “Topologically-correct phase boundaries and transition temperatures for Ising Hamiltonians via self-consistent coarse-grained cluster-lattice models”, Phys. Rev. B 83, 144427 (2011).
    • N. A. Zarkevich, Teck L. Tan, L.-L. Wang, D. D. Johnson, “Low-energy antiphase boundaries, degenerate superstructures, and phase stability in frustrated fcc Ising model and Ag-Au alloys", ‚Ä®Phys. Rev. B 77, 144208 (2008).
    • N. A. Zarkevich, Teck L. Tan, D. D. Johnson, “First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures”, Phys. Rev. B 75, 104203 (2007).


    • Development of the Thermodynamic Toolkit (TTK), a C++ code package for addressing phase stability, thermodynamics and phase diagrams of multicomponent alloy systems via the cluster expansion methodology.
    • Recent applications of TTK to nanosystems and catalyst design:
      • Identification of stable structures of bimetallic nanoparticles and the effect of alloy composition on hydrogen evolution rate.
      • Identification of stable structures in semiconductor nanowires and band structure/gap characteristics versus alloy compositions.
      • Study of adsorbate coverage on catalyst surface during electrochemical hydrogen evolution.
    • Researchers interested in using TTK in their field, please drop me an email for further discussions.
    • Looking for students to apply TTK to energy related applications: (i) Solar harvesting (ii) Li/Na ion batteries (iii) Hydrogen fuel cell reactions. Potential students may apply to work with me via the AGS or SINGA scholarship (graduate level) or via the various internship opportunities (undergraduate level) in A-STAR.

This page is last updated at: 23-DEC-2013