Full-potential linear-muffin-tin-orbital study of brittle fracture in titanium carbide
- Department of Physics, Memphis State University, Memphis, Tennessee 38152 (United States)
- Department of Physics, West Virginia University, Morgantown, West Virginia 26506 (United States)
- Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
The inelastic behavior of the refractory transition-metal carbides is dominated, at low temperatures, by brittle fracture. We discuss in this article our theoretical study of both the elastic and fracture properties of titanium carbide under tensile stress. The calculations involved were performed using a full-potential linear-muffin-tin-orbital electronic structure method, with a repeated slab arrangement of atoms simulating an isolated cleavage plane. We report results for the elastic constants (excluding the shear modulus), the stress-strain relationship up to the point of fracture, and the ideal yield stress and strain for stoichiometric TiC. We relate these properties to the details of the electronic structure and to the breaking of metal-nonmetal covalent bonds at the cleavage plane. This includes a detailed pictorial analysis of the charge redistribution accompanying cleavage.
- OSTI ID:
- 7038987
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 46:18; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
TITANIUM CARBIDES
ELASTICITY
FRACTURE PROPERTIES
MUFFIN-TIN POTENTIAL
BINDING ENERGY
BRITTLENESS
TENSILE PROPERTIES
CARBIDES
CARBON COMPOUNDS
ENERGY
MECHANICAL PROPERTIES
POTENTIALS
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360203* - Ceramics
Cermets
& Refractories- Mechanical Properties
360204 - Ceramics
Cermets
& Refractories- Physical Properties