Abstract
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.
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Durandurdu, M. Fcc-to-bct phase transformation of aluminum under triaxial stresses: an ab initio constant pressure study. Eur. Phys. J. B 72, 241–245 (2009). https://doi.org/10.1140/epjb/e2009-00342-9
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DOI: https://doi.org/10.1140/epjb/e2009-00342-9