First-principles study of the structural energetics of PdTi and PtTi

Xiangyang Huang, Karin M. Rabe, Graeme J. Ackland

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32 Scopus citations

Abstract

The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic (formula presented) phase will undergo a low-temperature phase transition to a monoclinic (formula presented) ground state. Within a soft-mode framework, we relate the (formula presented) structure to the cubic (formula presented) structure, observed at high temperature, and the (formula presented) structure to (formula presented) via phonon modes strongly coupled to strain. In contrast to NiTi, the (formula presented) structure is extremely close to hcp. We draw on the analogy to the bcc-hcp transition to suggest likely transition mechanisms in the present case.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number2
DOIs
StatePublished - 2003

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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