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Title: Molecular dynamics simulation of the solid-liquid interface migration in terbium

Abstract

In this work, we developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and melting temperatures. At least three crystal phases [hcp, face-centered cubic (fcc), and bcc] described by this potential can coexist with the liquid phase. Thus, the developed potential provides an excellent test bed for studies of the completive phase nucleation and growth in a single component system. The molecular dynamics simulation showed that all crystal phases can grow from the liquid phase close to their melting temperatures. However, in the cases of the hcp and fcc growth from the liquid phase at very large supercoolings, the bcc phase forms at the solid-liquid interface in the close packed orientations in spite of the fact that both hcp and fcc phases are more stable than the bcc phase at these temperatures. Finally, this bcc phase closes the hcp and fcc phase from the liquid such that the remaining liquid solidifies into the bcc phase. The initial hcp phase then slowly continues growing in expense of the bcc phase.

Authors:
 [1];  [1];  [1]; ORCiD logo [1];  [1];  [2]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
OSTI Identifier:
1557788
Alternate Identifier(s):
OSTI ID: 1440387
Report Number(s):
IS-J-9698
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Mendelev, M. I., Zhang, F., Song, H., Sun, Y., Wang, C. Z., and Ho, K. M. Molecular dynamics simulation of the solid-liquid interface migration in terbium. United States: N. p., 2018. Web. doi:10.1063/1.5026922.
Mendelev, M. I., Zhang, F., Song, H., Sun, Y., Wang, C. Z., & Ho, K. M. Molecular dynamics simulation of the solid-liquid interface migration in terbium. United States. doi:10.1063/1.5026922.
Mendelev, M. I., Zhang, F., Song, H., Sun, Y., Wang, C. Z., and Ho, K. M. Tue . "Molecular dynamics simulation of the solid-liquid interface migration in terbium". United States. doi:10.1063/1.5026922. https://www.osti.gov/servlets/purl/1557788.
@article{osti_1557788,
title = {Molecular dynamics simulation of the solid-liquid interface migration in terbium},
author = {Mendelev, M. I. and Zhang, F. and Song, H. and Sun, Y. and Wang, C. Z. and Ho, K. M.},
abstractNote = {In this work, we developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and melting temperatures. At least three crystal phases [hcp, face-centered cubic (fcc), and bcc] described by this potential can coexist with the liquid phase. Thus, the developed potential provides an excellent test bed for studies of the completive phase nucleation and growth in a single component system. The molecular dynamics simulation showed that all crystal phases can grow from the liquid phase close to their melting temperatures. However, in the cases of the hcp and fcc growth from the liquid phase at very large supercoolings, the bcc phase forms at the solid-liquid interface in the close packed orientations in spite of the fact that both hcp and fcc phases are more stable than the bcc phase at these temperatures. Finally, this bcc phase closes the hcp and fcc phase from the liquid such that the remaining liquid solidifies into the bcc phase. The initial hcp phase then slowly continues growing in expense of the bcc phase.},
doi = {10.1063/1.5026922},
journal = {Journal of Chemical Physics},
number = 21,
volume = 148,
place = {United States},
year = {2018},
month = {6}
}

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