Phase transformations at interfaces: Observations from atomistic modeling
Abstract
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.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
- George Mason Univ., Fairfax, VA (United States). Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE; National Science Foundation (NSF)
- OSTI Identifier:
- 1376006
- Alternate Identifier(s):
- OSTI ID: 1398618
- Report Number(s):
- LLNL-JRNL-680498
Journal ID: ISSN 1359-0286; PII: S1359028616300304
- Grant/Contract Number:
- AC52-07NA27344; OCI-1053575
- Resource Type:
- 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
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Molecular dynamics; Monte Carlo modeling; Grain boundary phases; Solute segregation; Grain boundary migration; Grain boundary diffusion
Citation Formats
Frolov, T., Asta, M., and Mishin, Y. Phase transformations at interfaces: Observations from atomistic modeling. United States: N. p., 2016.
Web. doi:10.1016/j.cossms.2016.05.003.
Frolov, T., Asta, M., & Mishin, Y. Phase transformations at interfaces: Observations from atomistic modeling. United States. https://doi.org/10.1016/j.cossms.2016.05.003
Frolov, T., Asta, M., and Mishin, Y. Sat .
"Phase transformations at interfaces: Observations from atomistic modeling". United States. https://doi.org/10.1016/j.cossms.2016.05.003. https://www.osti.gov/servlets/purl/1376006.
@article{osti_1376006,
title = {Phase transformations at interfaces: Observations from atomistic modeling},
author = {Frolov, T. and Asta, M. and Mishin, Y.},
abstractNote = {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.},
doi = {10.1016/j.cossms.2016.05.003},
journal = {Current Opinion in Solid State and Materials Science},
number = 5,
volume = 20,
place = {United States},
year = {Sat Oct 01 00:00:00 EDT 2016},
month = {Sat Oct 01 00:00:00 EDT 2016}
}
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