First-principles study of Al-Ni-Y ternary compounds for crystal structure validation

Dongwon Shin, William J. Golumbfskie, Earle R. Ryba, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The crystal structures of 10 Al-Ni-Y ternary compounds have been validated from first-principles calculations. From their prototypes, all the atoms in the systems are fully relaxed to minimize the total energy, and their space groups, lattice constants, and atom positions are obtained. The calculated results have been standardized and compared with the experimental data when available, showing good agreement. If a prototype yields more than one crystal structural configuration for a phase, the one with the lowest total energy reproduces the experimentally determined lattice parameters.

Original languageEnglish (US)
Pages (from-to)262-266
Number of pages5
JournalJournal of Alloys and Compounds
Issue number1-2
StatePublished - Aug 25 2008

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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