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

Mendelev, M. I.; Zhang, F.; Song, H.; Sun, Y.; Wang, C. Z.; Ho, K. M.

doi:10.1063/1.5026922

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

Journal Article · 05 June 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5026922 · OSTI ID:1557788

Mendelev, M. I. ^[1]; Zhang, F. ^[1]; Song, H. ^[1];

^[1]; Wang, C. Z. ^[1]; Ho, K. M. ^[2]

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)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1557788

Alternate ID(s):: OSTI ID: 1440387

Report Number(s):: IS-J-9698

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 21; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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Molecular dynamics simulation of phase competition in terbium Song, H.; Mendelev, M. I. The Journal of Chemical Physics, Vol. 149, Issue 24 https://doi.org/10.1063/1.5054008	journal	December 2018
Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys Mendelev, M. I.; Sun, Y.; Zhang, F. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5131500	journal	December 2019

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