skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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 Sci-Tech Univ., Hangzhou (China). International Center for New-Structured Materials (ICNSM)
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics; Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale and Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1478993
DOE Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Scripta Materialia
Additional Journal Information:
Journal Volume: 143; Journal Issue: C; Journal ID: ISSN 1359-6462
Country of Publication:
United States
Language:
English

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- T m liquids under ambient pressure. United States: N. p., 2018. 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- T m 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. Mon . "Structural connection between gallium crystals and near- T m liquids under ambient pressure". United States. doi:10.1016/j.scriptamat.2017.09.019.
@article{osti_1478993,
title = {Structural connection between gallium crystals and near- T m 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 = {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},
issn = {1359-6462},
number = C,
volume = 143,
place = {United States},
year = {2018},
month = {1}
}