Phase transformations at interfaces: Observations from atomistic modeling

Frolov, T.; Asta, M.; Mishin, Y.

doi:10.1016/j.cossms.2016.05.003

Title: Phase transformations at interfaces: Observations from atomistic modeling

Journal Article · Sat Oct 01 00:00:00 EDT 2016 · Current Opinion in Solid State and Materials Science

DOI:https://doi.org/10.1016/j.cossms.2016.05.003· OSTI ID:1376006

Frolov, T. ^[1]; Asta, M. ^[2]; Mishin, Y. ^[3]

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

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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF)

Grant/Contract Number:: AC52-07NA27344; OCI-1053575

OSTI ID:: 1376006

Alternate ID(s):: OSTI ID: 1398618

Report Number(s):: LLNL-JRNL-680498; PII: S1359028616300304

Journal Information:: Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5; ISSN 1359-0286

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 31 works

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