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- Title
Effects of 3d Transition Metal Elements in the B2-FeAl Structure.
- Authors
Chen, P.-H.; Tang, T.; Long, Y.
- Abstract
Based on the Chen-Möbius lattice inversion and a series of pseudopotential total energy curves, a parameter-free method was used to derive Fe(Al)- X (where X = Co, Cr, Cu, Mn, Ni, Sc, Ti, V, and Zn) interatomic potentials to study the effects of 3d transition metal elements substituting Fe or Al atoms in the B2-FeAl structure. Through molecular dynamics, the site preference of each type of defect was determined by comparing total energy calculations. The changes in lattice parameters and bulk modulus associated with the presence of defects in the FeAl matrix were also studied. The results are compared, when available, with experimental data and other theoretical results.
- Subjects
TRANSITION metals; IRON-aluminum alloys; SUBSTITUTION reactions; STOICHIOMETRY; MOLECULAR dynamics; STATISTICAL correlation; MATHEMATICAL models
- Publication
Metallurgical & Materials Transactions. Part A, 2012, Vol 43, Issue 2, p757
- ISSN
1073-5623
- Publication type
Article
- DOI
10.1007/s11661-011-0893-7