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

Abstract

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}

Authors:
;  [1];  [2];  [3];  [4]
  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)
Publication Date:
OSTI Identifier:
573982
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 57; Journal Issue: 6; Other Information: PBD: Feb 1998
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 66 PHYSICS; DIAMONDS; GRAIN BOUNDARIES; MATHEMATICAL MODELS; GRAIN ORIENTATION

Citation Formats

Shenderova, O A, Brenner, D W, Nazarov, A A, Romanov, A E, and Yang, L H. Multiscale modeling approach for calculating grain-boundary energies from first principles. United States: N. p., 1998. Web. doi:10.1103/PhysRevB.57.R3181.
Shenderova, O A, Brenner, D W, Nazarov, A A, Romanov, A E, & Yang, L H. Multiscale modeling approach for calculating grain-boundary energies from first principles. United States. https://doi.org/10.1103/PhysRevB.57.R3181
Shenderova, O A, Brenner, D W, Nazarov, A A, Romanov, A E, and Yang, L H. 1998. "Multiscale modeling approach for calculating grain-boundary energies from first principles". United States. https://doi.org/10.1103/PhysRevB.57.R3181.
@article{osti_573982,
title = {Multiscale modeling approach for calculating grain-boundary energies from first principles},
author = {Shenderova, O A and Brenner, D W and Nazarov, A A and Romanov, A E and Yang, L H},
abstractNote = {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}},
doi = {10.1103/PhysRevB.57.R3181},
url = {https://www.osti.gov/biblio/573982}, journal = {Physical Review, B: Condensed Matter},
number = 6,
volume = 57,
place = {United States},
year = {Sun Feb 01 00:00:00 EST 1998},
month = {Sun Feb 01 00:00:00 EST 1998}
}