skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on May 4, 2019

Title: Local structure orders and glass forming ability of Ni-Nb liquids

In this paper, ab initio molecular dynamics simulations were performed to study the atomistic structures of Ni 48Nb 52, Ni 59.5Nb 40.5 and Ni 75Nb 25 liquids near their melting temperatures. It is found that the total coordination number only changes slightly across the compositions. However, there is significant difference in the chemical ordering. The Cluster Alignment method was used to identify the dominant local structure motifs. It is found that distorted and perfect icosahedral clusters are the most popular motifs around Ni atoms, while Z14, Z15, and Z16 Frank-Kasper polyhedra are dominant around Nb atoms. Among the three compositions, the eutectic composition (Ni 59.5Nb 40.5) has the largest population of these dominant motifs and the highest degree of five-fold local symmetry. Chemical order in the distorted icosahedral motif is studied and the occupation probability of Nb in the distorted region is found to be much different from other sites. The network formed by distorted and perfect icosahedral clusters and that by the interconnection of the perfect icosahedra, Z14, Z15, and Z16 motifs are the strongest at the eutectic composition. Finally, the high percentage of perfect and distorted icosahedral clusters and their strong network structures in this system (especially aroundmore » the eutectic composition) correlate well with the excellent glass forming ability in this system.« less
Authors:
 [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [3] ;  [5]
  1. Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions. School of Natural and Applied Sciences; Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  4. Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions. School of Natural and Applied Sciences
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Materials Science and Engineering
Publication Date:
Report Number(s):
IS-J-9699
Journal ID: ISSN 0966-9795; PII: S0966979517309810
Grant/Contract Number:
AC02-07CH11358; 51671160; 51271149
Type:
Accepted Manuscript
Journal Name:
Intermetallics
Additional Journal Information:
Journal Volume: 98; Journal ID: ISSN 0966-9795
Publisher:
Elsevier
Research Org:
Ames Lab. and Iowa State Univ., Ames, IA (United States); Northwestern Polytechnical Univ., Xi'an (China)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; metallic glasses; glass forming ability; local structure and chemical orders; ab-initio calculation and molecular dynamics simulation
OSTI Identifier:
1459544

Wen, T. Q., Zhang, Y., Wang, C. Z., Wang, N., Ho, K. M., and Kramer, M. J.. Local structure orders and glass forming ability of Ni-Nb liquids. United States: N. p., Web. doi:10.1016/j.intermet.2018.04.021.
Wen, T. Q., Zhang, Y., Wang, C. Z., Wang, N., Ho, K. M., & Kramer, M. J.. Local structure orders and glass forming ability of Ni-Nb liquids. United States. doi:10.1016/j.intermet.2018.04.021.
Wen, T. Q., Zhang, Y., Wang, C. Z., Wang, N., Ho, K. M., and Kramer, M. J.. 2018. "Local structure orders and glass forming ability of Ni-Nb liquids". United States. doi:10.1016/j.intermet.2018.04.021.
@article{osti_1459544,
title = {Local structure orders and glass forming ability of Ni-Nb liquids},
author = {Wen, T. Q. and Zhang, Y. and Wang, C. Z. and Wang, N. and Ho, K. M. and Kramer, M. J.},
abstractNote = {In this paper, ab initio molecular dynamics simulations were performed to study the atomistic structures of Ni48Nb52, Ni59.5Nb40.5 and Ni75Nb25 liquids near their melting temperatures. It is found that the total coordination number only changes slightly across the compositions. However, there is significant difference in the chemical ordering. The Cluster Alignment method was used to identify the dominant local structure motifs. It is found that distorted and perfect icosahedral clusters are the most popular motifs around Ni atoms, while Z14, Z15, and Z16 Frank-Kasper polyhedra are dominant around Nb atoms. Among the three compositions, the eutectic composition (Ni59.5Nb40.5) has the largest population of these dominant motifs and the highest degree of five-fold local symmetry. Chemical order in the distorted icosahedral motif is studied and the occupation probability of Nb in the distorted region is found to be much different from other sites. The network formed by distorted and perfect icosahedral clusters and that by the interconnection of the perfect icosahedra, Z14, Z15, and Z16 motifs are the strongest at the eutectic composition. Finally, the high percentage of perfect and distorted icosahedral clusters and their strong network structures in this system (especially around the eutectic composition) correlate well with the excellent glass forming ability in this system.},
doi = {10.1016/j.intermet.2018.04.021},
journal = {Intermetallics},
number = ,
volume = 98,
place = {United States},
year = {2018},
month = {5}
}