Multiscale modeling approach for calculating grain-boundary energies from first principles

Journal Article · Sun Feb 01 00:00:00 EST 1998 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.57.R3181· OSTI ID:573982

Shenderova, O A; Brenner, D W ^[1]; Nazarov, A A ^[2]; Romanov, A E ^[3]; Yang, L H ^[4]

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1. North Carolina State University, Raleigh, North Carolina 27695-7907 (United States)
2. Institute for Metals Superplasticity Problems, Russian Academy of Sciences, 450001Ufa (Russia)
3. Ioffe Physico-Technical Institute, Russian Academy of Sciences, 194021St. Petersburg (Russia)
4. Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)

A multiscale modeling approach is proposed for calculating energies of tilt-grain boundaries in covalent materials from first principles over an entire misorientation range for given tilt axes. The method uses energies from density-functional calculations for a few key structures as input into a disclination structural-units model. This approach is demonstrated by calculating energies of {l_angle}001{r_angle}-symmetrical tilt-grain boundaries in diamond. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 573982
• Journal Information: Physical Review, B: Condensed Matter, Vol. 57, Issue 6; Other Information: PBD: Feb 1998
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
DIAMONDS
GRAIN BOUNDARIES
MATHEMATICAL MODELS
GRAIN ORIENTATION