Calculation of the lattice distortion due to carbon inα-iron

Autor:	Barbara Okray Hall
Rok vydání:	1980
Předmět:	Materials science Anharmonicity Metals and Alloys Interatomic potential Condensed Matter Physics Octahedron Mechanics of Materials Quartic function Lattice (order) Displacement field Atom Physics::Atomic and Molecular Clusters Atomic physics Morse potential
Zdroj:	Metallurgical Transactions A. 11:1315-1321
ISSN:	2379-0180 0360-2133
DOI:	10.1007/bf02653485
Popis:	A method for calculating the static displacements of lattice atoms near a defect atom is presented and applied to carbon occupying the octahedral site in α-iron. The interaction between lattice atoms and the defect is assumed to extend to second neighbors, but a defect-lattice atom interatomic potential is neither assumed nor constructed. Instead the displacements of the first and second neighbors of the defect atom are treated as adjustable parameters, which can be determined experimentally, and the displacement field is calculated as a function of these parameters. A central, two-body Morse potential is used to describe the interaction of lattice atoms, and the lattice atom displacements are calculated for both harmonic and anharmonic (quartic) approximations of the potential. The latter calculation requires an iterative procedure that obtains self-consistent anharmonic displacements without sacrificing the convenience of the matrix inversion technique that is used to solve the harmonic problem.
Databáze:	OpenAIRE
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