期刊
PHYSICAL REVIEW B
卷 79, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.094111
关键词
APW calculations; Curie temperature; electronic structure; ferromagnetic-paramagnetic transitions; iron; polymorphic transformations
资金
- Stichting Fundamenteel Onderzoek der Materie (FOM), The Netherlands
- Russian Basic Research Foundation [06-02-16557]
Energetics of the fcc (gamma)-bcc (alpha) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local moment) states of iron. The first-principles computational results manifest a relevance of the magnetic order in a scenario of the gamma-alpha transition and reveal a special role of the Curie temperature of alpha-Fe, T(C), where a character of the transformation is changed. At a cooling down to the temperatures T < T(C) one can expect that the transformation is developed as a lattice instability whereas for T>T(C) it follows a standard mechanism of creation and growth of an embryo of the new phase. It explains a closeness of T(C) to the temperature of start of the martensitic transformation, M(s).
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