Fcc-to-bct phase transformation of aluminum under triaxial stresses: an ab initio constant pressure study

Durandurdu M.

EUROPEAN PHYSICAL JOURNAL B, vol.72, no.2, pp.241-245, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 72 Issue: 2
  • Publication Date: 2009
  • Doi Number: 10.1140/epjb/e2009-00342-9
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.241-245
  • Abdullah Gül University Affiliated: No


We have carried out constant pressure ab initio simulations within a generalized gradient approximation to investigate the response of aluminum to triaxial stresses and found that aluminum undergoes a phase transformation from the face-centered cubic structure (fcc) to a body centered tetragonal (bct) structure having the space group of I4/mmm. The critical stress for the fcc-to-bct transformation increases as the ratio of the triaxial stress increases but such a phase transition never occurs under hydrostatic compression. The bct phase is elastically unstable.