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

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

2002-07-02

arxiv.org/abs/cond-mat/0207090v2

Physics

Condensed Matter

Materials Science

8 pages 5 figures

Scientific paper

10.1103/PhysRevB.67.024101

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 $B19$ phase will undergo a low-temperature phase transition to a monoclinic $B19'$ ground state. Within a soft-mode framework, we relate the $B19$ structure to the cubic $B2$ structure, observed at high temperature, and the $B19'$ structure to $B19$ via phonon modes strongly coupled to strain. In contrast to NiTi, the $B19$ 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.

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