Simulation of Liquid Materials

Computer simulation is crucial to understand and design new methods for solidification processes such as crystallization and glass formation, especially under extreme conditions such as high pressure and high quench rate beyond experiments. For my M.S. work at the Institute of Solid State Physics, Chinese Academy of Sciences, I developed molecular dynamics program to perform atomic simulations of liquid metals and semiconductors, and microscopic structure analysis program to investigate the nucleation of microscopic stable and metastable structures from supercooling liquids during ultra-fast solidification processes.

  1. C. S. Liu, Junchao Xia, Z. G. Zhu, and D. Y. Sun, “ The cooling rate dependence of crystallization for liquid copper: A molecular dynamics study,” J. Chem. Phys. 114, 7506 (2001).
  2. C. S. Liu, Z. G. Zhu, Junchao Xia, and D. Y. Sun, “ Cooling rate dependence of structural properties of aluminium during rapid solidification,” J. Phys.: Condens. Matter 13, 1873 (2001).
  3. Chang-Song Liu, Zhen-Gang Zhu, Jun-Chao Xia, and D. Y. Sun, “ Different cooling rate dependences of different microstructure units in aluminium glass by molecular dynamics simulation,” Chin. Phys. Lett. 17, 34 (2000).
  4. C. S. Liu, Z. G. Zhu, Junchao Xia, and D. Y. Sun, “ Molecular dynamics simulation of the local inherent structure of liquid silicon at different temperatures,” Phys. Rev. B 60, 3194 (1999).
  5. Jun-Chao Xia, Zhen-Gang Zhu, and Chang-Song Liu, “ Final structures of crystallization of liquid copper studied by molecular dynamics simulation,” Chin. Phys. Lett. 16, 850 (1999).