Journal
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
Volume 20, Issue 5, Pages 308-315Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.cossms.2016.05.003
Keywords
Molecular dynamics; Monte Carlo modeling; Grain boundary phases; Solute segregation; Grain boundary migration; Grain boundary diffusion
Funding
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- National Science Foundation, Division of Materials Research, Metals and Metallic Nanostructures Program
- National Science Foundation [OCI-1053575]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1308667] Funding Source: National Science Foundation
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We review the recent progress in theoretical understanding and atomistic computer simulations of phase transformations in materials interfaces, focusing on grain boundaries (GBs) in metallic systems. Recently developed simulation approaches enable the search and structural characterization of GB phases in single-component metals and binary alloys, calculation of thermodynamic properties of individual GB phases, and modeling of the effect of the GB phase transformations on GB kinetics. Atomistic simulations demonstrate that the GB transformations can be induced by Varying the temperature, loading the GB with point defects, or varying the amount of solute segregation. TIT atomic-level understanding obtained from such simulations can provide input for further development of thermodynamics theories and continuous models of interface phase transformations while simultaneously serving as a testing ground for validation of theories and models. They can also help interpret and guide experimental work in this field. Published by Elsevier Ltd.
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