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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 bcc tungsten. While grain boundary structures created by the - 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 high-angle symmetric tilt boundary in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use MD simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different GB phases. The new ground state is confirmed by first-principles calculations.Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.

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 Laboratory; Livermore; USA
  2. Pacific Northwest National Laboratory; Richland; USA
  3. Department of Materials Science and Engineering; University of California Los Angeles; Los Angeles; USA
  4. Stony Brook University; Stony Brook; USA
  5. Department of Physics and Astronomy; High Pressure Science and Engineering Center; University of Nevada; Las Vegas; USA
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1439659
Report Number(s):
PNNL-SA-130828
Journal ID: ISSN 2040-3364; NANOHL; AT2030110
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
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:
grain boundary structure; grain boundary phase; bcc metals; evolutionary algorithm

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. Mon . "Grain boundary phases in bcc metals". United States. doi:10.1039/C8NR00271A.
@article{osti_1439659,
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 bcc tungsten. While grain boundary structures created by the - 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 high-angle symmetric tilt boundary in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use MD simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different GB phases. The new ground state is confirmed by first-principles calculations.Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.},
doi = {10.1039/C8NR00271A},
journal = {Nanoscale},
issn = {2040-3364},
number = 17,
volume = 10,
place = {United States},
year = {2018},
month = {1}
}

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