Grain boundary phases in bcc metals
Abstract
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum. While grain boundary structures created by the γ-surface method as a union of two perfect half crystals have been studied extensively, it is known that the method has limitations and does not always predict the correct ground states. Here, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of a high-angle symmetric tilt and twist boundaries in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use molecular dynamics (MD) simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different grain boundary phases. The new ground state is confirmed by first-principles calculations.
- Authors:
-
[1];
[1];
[2];
[3];
[4];
[1];
[5]
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Univ. of California, Los Angeles, CA (United States)
- Stony Brook Univ., NY (United States)
- Univ. of Nevada, Las Vegas, NV (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1524300
- Alternate Identifier(s):
- OSTI ID: 1434378
- Report Number(s):
- LLNL-JRNL-741944
Journal ID: ISSN 2040-3364; NANOHL; 896314
- Grant/Contract Number:
- AC52-07NA27344; AC05-76RLO-1830; 17-LW-012; NA0001982
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nanoscale
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 17; Journal ID: ISSN 2040-3364
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Frolov, T., Setyawan, W., Kurtz, R. J., Marian, J., Oganov, A. R., Rudd, R. E., and Zhu, Q. Grain boundary phases in bcc metals. United States: N. p., 2018.
Web. doi:10.1039/C8NR00271A.
Frolov, T., Setyawan, W., Kurtz, R. J., Marian, J., Oganov, A. R., Rudd, R. E., & Zhu, Q. Grain boundary phases in bcc metals. United States. https://doi.org/10.1039/C8NR00271A
Frolov, T., Setyawan, W., Kurtz, R. J., Marian, J., Oganov, A. R., Rudd, R. E., and Zhu, Q. Thu .
"Grain boundary phases in bcc metals". United States. https://doi.org/10.1039/C8NR00271A. https://www.osti.gov/servlets/purl/1524300.
@article{osti_1524300,
title = {Grain boundary phases in bcc metals},
author = {Frolov, T. and Setyawan, W. and Kurtz, R. J. and Marian, J. and Oganov, A. R. and Rudd, R. E. and Zhu, Q.},
abstractNote = {We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum. While grain boundary structures created by the γ-surface method as a union of two perfect half crystals have been studied extensively, it is known that the method has limitations and does not always predict the correct ground states. Here, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of a high-angle symmetric tilt and twist boundaries in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use molecular dynamics (MD) simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different grain boundary phases. The new ground state is confirmed by first-principles calculations.},
doi = {10.1039/C8NR00271A},
journal = {Nanoscale},
number = 17,
volume = 10,
place = {United States},
year = {Thu Mar 29 00:00:00 EDT 2018},
month = {Thu Mar 29 00:00:00 EDT 2018}
}
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Cited by: 26 works
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Figures / Tables:
Table I: (top panel) Convergence of grain boundary energy of GB14, $E$GB (J/m 2), with respect to the number of k-points with ENCUT = 250 eV. (bottom panel) Convergence with respect to ENCUT with 2 x 4 x 1 k-point grid.
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