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Title: Phase transformations at interfaces: Observations from atomistic modeling

Here, 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. The 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.
 [1] ;  [2] ;  [3]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  3. George Mason Univ., Fairfax, VA (United States). Dept. of Physics and Astronomy
Publication Date:
Report Number(s):
Journal ID: ISSN 1359-0286; PII: S1359028616300304
Grant/Contract Number:
AC52-07NA27344; OCI-1053575
Accepted Manuscript
Journal Name:
Current Opinion in Solid State and Materials Science
Additional Journal Information:
Journal Volume: 20; Journal Issue: 5; Journal ID: ISSN 1359-0286
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE; National Science Foundation (NSF)
Country of Publication:
United States
36 MATERIALS SCIENCE; Molecular dynamics; Monte Carlo modeling; Grain boundary phases; Solute segregation; Grain boundary migration; Grain boundary diffusion
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1398618