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];
- Ames Lab., Ames, IA (United States)
- 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 Lab., 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. https://doi.org/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. https://doi.org/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 = {Tue Jun 05 00:00:00 EDT 2018},
month = {Tue Jun 05 00:00:00 EDT 2018}
}
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Works referencing / citing this record:
Molecular dynamics simulation of phase competition in terbium
journal, December 2018
- Song, H.; Mendelev, M. I.
- The Journal of Chemical Physics, Vol. 149, Issue 24
Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys
journal, December 2019
- Mendelev, M. I.; Sun, Y.; Zhang, F.
- The Journal of Chemical Physics, Vol. 151, Issue 21