Structural characterization of Mg65Cu25Y10 metallic glass from ab initio molecular dynamics

R. Gao, X. Hui, H. Z. Fang, X. J. Liu, G. L. Chen, Z. K. Liu

Research output: Contribution to journalArticlepeer-review

32 Scopus citations


Ab initio molecular dynamics simulation (AIMD) was performed on the structural evolution of Mg65Cu25Y10 alloy from 2000 K to 300 K. Pair correlation functions (PCFs), coordination numbers (CNs) and structure factors (SFs) of this glassy alloy were characterized. With the temperature decreased, the first peaks of both PCF and SF become narrower and higher, and shift to higher displacement or higher scattering vector. At the room temperature, the second peaks of both PCF and SF curves occur splitting, and the height of first peak of partial PCF for heterogenic atomic pairs is larger than that for homogenic atomic pairs. The generalized coordination numbers in this alloy are in good agreement with the results calculated by using efficient atomic packing model, which approves the atomic configuration of this alloy is in terms of dense packing. It was also found that the shape of both PCF and SF, and the CNs occur distinct change around 750 K.

Original languageEnglish (US)
Pages (from-to)802-806
Number of pages5
JournalComputational Materials Science
Issue number2
StatePublished - Dec 2008

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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