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Title: Structural connection between gallium crystals and near- Tm liquids under ambient pressure

Abstract

Here, we study the short-range structural order in liquid gallium prepared by ab initio molecular dynamics simulations. We found that at 400 K, which is close to the melting point (Tm) of Ga, the dominant motif in the liquid phase is identical to that in the stable solid phase Ga-I. Strong directional bonding in this motif prevents it from nucleation in the liquid phase. Meanwhile, a newly identified motif, topologically distinct from yet related to those in β-Ga and Ga-III phases, is also abundant in Ga liquid. This new motif could serve as precursors for β-Ga or Ga-III during crystallization.

Authors:
 [1];  [1];  [2];  [2];  [2];  [1];  [3]
  1. Ames Lab., Ames, IA (United States)
  2. Zhejiang Univ., Hangzhou (People's Republic of China)
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (People's Republic of China)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1461659
Report Number(s):
[IS-J-9481]
[Journal ID: ISSN 1359-6462; PII: S1359646217305316]
Grant/Contract Number:  
[AC02-07CH11358]
Resource Type:
Accepted Manuscript
Journal Name:
Scripta Materialia
Additional Journal Information:
[ Journal Volume: 143; Journal Issue: C]; Journal ID: ISSN 1359-6462
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Liquids; Short-range ordering; Crystallization; Genetic algorithm; Molecular dynamics

Citation Formats

Zhang, F., Sun, Y., Wang, X. D., Cao, Q. P., Jiang, J. Z., Wang, C. Z., and Ho, K. M. Structural connection between gallium crystals and near-Tm liquids under ambient pressure. United States: N. p., 2017. Web. doi:10.1016/j.scriptamat.2017.09.019.
Zhang, F., Sun, Y., Wang, X. D., Cao, Q. P., Jiang, J. Z., Wang, C. Z., & Ho, K. M. Structural connection between gallium crystals and near-Tm liquids under ambient pressure. United States. doi:10.1016/j.scriptamat.2017.09.019.
Zhang, F., Sun, Y., Wang, X. D., Cao, Q. P., Jiang, J. Z., Wang, C. Z., and Ho, K. M. Wed . "Structural connection between gallium crystals and near-Tm liquids under ambient pressure". United States. doi:10.1016/j.scriptamat.2017.09.019. https://www.osti.gov/servlets/purl/1461659.
@article{osti_1461659,
title = {Structural connection between gallium crystals and near-Tm liquids under ambient pressure},
author = {Zhang, F. and Sun, Y. and Wang, X. D. and Cao, Q. P. and Jiang, J. Z. and Wang, C. Z. and Ho, K. M.},
abstractNote = {Here, we study the short-range structural order in liquid gallium prepared by ab initio molecular dynamics simulations. We found that at 400 K, which is close to the melting point (Tm) of Ga, the dominant motif in the liquid phase is identical to that in the stable solid phase Ga-I. Strong directional bonding in this motif prevents it from nucleation in the liquid phase. Meanwhile, a newly identified motif, topologically distinct from yet related to those in β-Ga and Ga-III phases, is also abundant in Ga liquid. This new motif could serve as precursors for β-Ga or Ga-III during crystallization.},
doi = {10.1016/j.scriptamat.2017.09.019},
journal = {Scripta Materialia},
number = [C],
volume = [143],
place = {United States},
year = {2017},
month = {10}
}

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