Applied Thermodynamics (AT)

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
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