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Title: 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:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]; ORCiD logo [5]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  3. Univ. of California, Los Angeles, CA (United States)
  4. Stony Brook Univ., NY (United States)
  5. 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) (SC-24); 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. doi: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. doi: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 = {2018},
month = {3}
}

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Works referenced in this record:

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