Institute of High Performance Computing


Powering Discoveries!



Materials Science Engineering (MSE) Department

>>Department Members

The Materials Science and Engineering (MSE) Department aims to use modelling and simulation techniques to advance materials science and target leading edge applications relevant for industry especially the consumer care, chemical, aerospace, electronics, oil and gas, and marine and offshore industries. MSE researchers combine atomistic simulations with other methods including informatics, CALPHAD and phasefield methods to understand bulk properties.

The MSE Department consists of five major Capability Groups:



Functional Materials

Applied Thermodynamics


The Interfaces (IF) group conducted both in-depth scientific research and industrial problem solving. We have a wide range of research capabilities in computational and material chemistry, from surface adsorption to interfacial properties, reaction mechanism, as well as catalyst design. With a focus on catalysis, corrosion & coating and consumer care research, IF group is positioned to support chemistry-related industries as the new product is developed.

Our key mission is to help solve critical problems in chemistry-related industries (chemical, maritime and consumer care) through our technical expertise.

The catalysis research is focused on renewable energy, pharmaceutical products and biomass-derived chemical products. We have strong expertise in studying surface reaction process. Our catalysis research is generally dealing with applied catalysis problems in collaborations with experimentalists as well as industrial partners. We also host the Catalysis Modelling Group led by Prof. Notker Rösch. More information can be found at their website:

Consumer Care
The consumer care research in MSE currently focuses on topics such as molecular assembly, polymers, anti-microbial molecules and surfactants. We are using molecular modelling techniques to improve fundamental understanding of the chemical, structural, and binding properties of materials, to investigate the structure-property relationships of molecules, and to gain mechanistic understanding of molecular processes. These understanding will aid in the design and development of better products for the consumer care industry.

Furthermore, we have also developed a simple hair surface model to investigate the detailed structure of the hair surface. The hair surface model can be used as a platform to study the interactions of molecules with the hair surface. This would be important in the design of new active molecules for shampoo and conditioner applications.

Figure 1: Simplified model of fatty acids on hair surface (From Langmuir, 2012, 28, 13008-13017. DOI: 10.1021/la302161x)

Corrosion and Coating
Under high temperature or a marine environment, corrosion of structural materials is inevitable. Control of the corrosion can avoid structural failures or reduce the costs of major renewals during the economic life of the vessels. Through the use of first principles and thermodynamic modeling, we can understand the corrosion mechanism and provide guidelines for materials selection for a coating to protect against corrosion. Some of our experience includes corrosion study of copper wire bonding under humid environment, erosion and spallation resistance materials study for thermal barrier coating and abradable coating materials design for high temperature applications.

Selected Publications
  • Jia Zhang, Ziyi Zhong, X.-M. Cao, P. Hu, Michael B. Sullivan, and Luwei Chen. Ethanol Steam Reforming on Rh Catalysts: Theoretical and Experimental Understanding ACS Catal. 2014, 4, 448-456. DOI: 10.1021/cs400725k
  • Jiong Lu, Pei Shan Emmeline Yeo, Yi Zheng, Hai Xu, Chee Kwan Gan, Michael B. Sullivan, A.H. Castro Neto, and Kian Ping Loh Step Flow Versus Mosaic Film Growth in Hexagonal Boron Nitride J. Am. Chem. Soc., 2013,135, 2368-2373. DOI: 10.1021/ja3117735
  • Cheng-chau Chiu, Alexander Genest, Notker Rösch Decomposition of Ethanol Over Ru(0001): A DFT Study Top. Catal., 2013, 56, 874-884. DOI: 10.1007/s11244-013-0051-0
  • Hongmei Jin, Zheng Zhang, Yanguang Nie, Yingzhi Zeng, Lu Shen, Michael B Sullivan, Shi Jie Wang Interfacial Structure of Ti2AlN Thin Films on MgO (111) J. Phys. Chem. C, 2013, 117, 16515-16522. DOI: 10.1021/jp406295f
  • Yim, Wai-Leung and Klüner, Thorsten. Substrate Mediated Short- and Long-Range Adsorption Patterns of CO on Ag(110) Phys. Rev. Lett., 2012, 110, 196101. DOI: 10.1103/PhysRevLett.110.196101
  • Daniel W. Cheong, Freda C. H. Lim, L. Zhang. Insights into the Structure of Covalently-Bound Fatty Acid Monolayers on a Simplified Model of the Hair Epicuticle from Molecular Dynamics Simulations Langmuir, 2012, 28, 13008-13017. DOI: 10.1021/la302161x
  • T.S. Chwee, M.B. Sullivan Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory J. Chem. Phys. 2012, 137, 134703. DOI: 10.1063/1.4755993


Most engineering materials are polycrystalline, the properties of which can depend strongly on processing conditions during fabrication. The causal link is via changes in microstructure, which includes the arrangement of grain- or interphase-boundaries, the distribution of the size of grains or additional phases, and so on.

The Microstructure Capability Group undertakes research in microstructures and materials through the following paradigms:
  • Science: Understand the relationship between microstructure, processing, and property of materials.
  • Engineering: Optimize material properties by manipulating processing conditions.
  • Application: Guide experimentalists/industrial partners to improve properties of materials and devices.

Figure 2: Research in Microstructure Capability Group

Research Directions
  • Methodology: Use multiphysics/multiscale approach to model microstructure-processing & microstructure-property relations. Tools for simulation/modeling include
    • molecular dynamics
    • kinetic monte carlo
    • phase field
    • population balance
  • Testbed: Choose interesting systems that have potential for applications; e.g.,
    • stress effect: Ge-Sb-Te (phase change memory)
    • chain-like structure: C-H (crude oil)
    • cage-like structure: CH4-H2O (natural gas)
    • ferroic transition: Ba-Ti-O (ferroelectric)
Selected Publications
  • P. S. Branicio, J. Y. Zhang, and D. J. Srolovitz Effect of strain on the stacking fault energy of copper: A first-principles study Phys. Rev. B, 2013, 88, 064104. DOI: 10.1103/PhysRevB.88.064104
  • S Shukla, DT Wu, H Ramanarayan, D Srolovitz, RV Ramanujan Nanocrystallization in driven amorphous materials Acta Materialia, 2013, 61, 3242-3248. DOI: 10.1016/j.actamat.2013.02.012
  • Rajeev Ahluwalia, Nathaniel Ng, Alina Schilling, RGP McQuaid, DM Evans, JM Gregg, David J Srolovitz, JF Scott Manipulating Ferroelectric Domains in Nanostructures Under Electron Beams Phys. Rev. Lett, 2013, 111, 165702. DOI: 10.1103/PhysRevLett.111.165702
  • Nathaniel Ng, Rajeev Ahluwalia, David J Srolovitz Domain patterns in free-standing nanoferroelectrics Acta Materialia, 2012, 60, 3632-3642. DOI: 10.1016/j.actamat.2012.02.053

Functional Materials

The Functional Materials CG is working to develop new materials for the electronics, photonic and enegry conversion.
Study and design new functional materials in the following areas:
  • High performance magnetic materials: hard magnets, spintronics, spin-torque transfer
  • Energy conversion materials: Batteries, photovolatics, thermoelectric, multiferroics
  • Materials for photonic circuitry: plasmonics, non-linear optics, ferroelectrics
  • Functional nano/mesoscale materials

Figure 3: Theoretical prediction of the crystal structure and the existence of new ferroelectric properties of mesocrystal NH4TiOF3. Appl. Phys. Lett., (2013) 102, 232903

Selected Publications
  • O.I. Malyi, T.L. Tan, S. Manzhos In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn J. Power Sources, 2013, 233, 341-345. DOI: 10.1016/j.jpowsour.2013.01.114
  • H. Glowatzki, P. Sonar, S. P. Singh, A. M. Mak, M. B. Sullivan, W. Chen, A. T. S. Wee, and A. Dodabalapur. Band Gap Tunable N-Type Molecules for Organic Field Effect Transistors J. Phys. Chem. C, 2013, 117, 11530-11539. DOI: 10.1021/jp311092s
  • Huajun Liu, Ping Yang, Zhen Fan, Amit Kumar, Kui Yao, Khuong Phuong Ong, Kaiyang Zeng, and John Wang Uniaxial strain-induced ferroelectric phase with a giant axial ratio in a (110) BiFeO3 thin film Phys. Rev. B., 2013, 87, 220101(R). DOI: 10.1103/PhysRevB.87.220101
  • Yanqiong Liu, Amit Kumar, Zhen Fan, Yu Zhang, Qingqing Ke, Kaiyang Zeng, John Wang, David J. Singh and Khuong P. Ong Ferroelectricity and dipole-dipole interactions in NH4TiOF3 mesocrystals Appl. Phys. Lett., 2013, 102, 232903. DOI: 10.1063/1.4809946
  • Yanyuan Zhao, Xin Luo, Hai Li, Jun Zhang, Paulo T. Araujo, Chee Kwan Gan, Jumiati Wu, Hua Zhang, Su Ying Quek, Mildred S. Dresselhaus, and Qihua Xiong Interlayer Breathing and Shear Modes in Few-Trilayer MoS2 and WSe2 Nano Lett. 2013, 13, 1007-1015. DOI: 10.1021/nl304169w
  • K. H. Khoo, G. Wu, M. H. Jhon, M. Tran, F. Ernult, K. Eason, H. J. Choi, and C. K. Gan First-principles study of perpendicular magnetic anisotropy in CoFe/MgO and CoFe/Mg3B2O6 Interfaces 2013, 87, 174403. DOI: 10.1103/PhysRevB.87.174403
  • Man-Fai Ng and Teck L. Tan Unveiling Stable Group IV Alloy Nanowires via a Comprehensive Search and Their Electronic Band Characteristics Nano Lett. 2013, 13, 4951–4956. DOI: 10.1021/nl402987c

Applied Thermodynamics

The Applied Thermodynamics Capability Group does research into the design of materials composition and processing parameters by thermodynamic and kinetic modeling.

Research Areas
  • Thermo-kinetic study and design of alloys for engineering applications, e.g., soldering and brazing processes
  • Calculations of temperature-composition phase diagrams for bulk, surface and nanosize alloys for various applications, e.g., catalyst design, corrosion control and data storage (memory) applications
  • Molecular dynamics simulation of rapid amorphous to crystalline transformation of alloy materials critical for data storage applications
  • Development of electrochemical cells for chemical conversion and electrochromic materials
  • Structure prediction by global optimization methods

Selected Publications
  • Yingzhi Zeng, Kewu Bai, Hongmei Jin Thermodynamic study on the corrosion mechanism of copper wire bonding Microelectronics Reliability, 2013, 53, 985–1001. DOI: 10.1016/j.microrel.2013.03.006
  • Teck L. Tan, Lin-Lin Wang, Duane 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, 2013, 117, 22696–22704. DOI: 10.1021/jp405760z
  • Teck L. Tan, Lin-Lin Wang, Duane D. Johnson, and Kewu Bai. A Comprehensive Search for Stable Pt–Pd Nanoalloy Configurations and Their Use as Tunable Catalysts Nano Lett. 2012, 12, 4875-4880. DOI: 10.1021/nl302405k

  • Dr. Michael Sullivan
    Department Director

    This page is last updated at: 2-Apr-2014