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Title: Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion

Abstract

We report on the structural evolution and atomic inter-diffusion characteristics of the bimetallic Ni-Au nanocrystals (NCs) by molecular dynamics simulations studies. Our results reveal that the thermal stability dynamics of Ni-Au NCs strongly depends on the atomic configurations. By engineering the structural construction with Ni:Au = 1:1 atomic composition, compared with core-shell Au@Ni and alloy NCs, the melting point of core-shell Ni@Au NCs is significantly enhanced up to 1215 K. Unexpectedly, with atomic ratio of Au:Ni= 1:9, the melting process initiates from the atoms in the shell of Ni@Au and alloy NCs, while starts from the core of Au@Ni NCs. The corresponding features and evolution process of structural motifs, mixing and segregation are illustrated via a series of dynamic simulations videos. Moreover, our results revealed that the face centered cubic phase Au{sub 0.75}Ni{sub 0.25} favorably stabilizes in NCs form but does not exist in the bulk counterpart, which elucidates the anomalies of previously reported experimental results on such bimetallic NCs.

Authors:
;  [1];  [2];  [1]
  1. Department of Physics, Beihang University, Beijing 100191 (China)
  2. School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083 (China)
Publication Date:
OSTI Identifier:
22420170
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 4; Journal Issue: 11; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALLOYS; COMPARATIVE EVALUATIONS; FCC LATTICES; MELTING; MELTING POINTS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; SEGREGATION; SIMULATION; STABILITY

Citation Formats

Li, Bangquan, Wang, Hailong, Xing, Guozhong, Wang, Rongming, and School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083. Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion. United States: N. p., 2014. Web. doi:10.1063/1.4902341.
Li, Bangquan, Wang, Hailong, Xing, Guozhong, Wang, Rongming, & School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083. Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion. United States. https://doi.org/10.1063/1.4902341
Li, Bangquan, Wang, Hailong, Xing, Guozhong, Wang, Rongming, and School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083. 2014. "Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion". United States. https://doi.org/10.1063/1.4902341.
@article{osti_22420170,
title = {Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion},
author = {Li, Bangquan and Wang, Hailong and Xing, Guozhong and Wang, Rongming and School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083},
abstractNote = {We report on the structural evolution and atomic inter-diffusion characteristics of the bimetallic Ni-Au nanocrystals (NCs) by molecular dynamics simulations studies. Our results reveal that the thermal stability dynamics of Ni-Au NCs strongly depends on the atomic configurations. By engineering the structural construction with Ni:Au = 1:1 atomic composition, compared with core-shell Au@Ni and alloy NCs, the melting point of core-shell Ni@Au NCs is significantly enhanced up to 1215 K. Unexpectedly, with atomic ratio of Au:Ni= 1:9, the melting process initiates from the atoms in the shell of Ni@Au and alloy NCs, while starts from the core of Au@Ni NCs. The corresponding features and evolution process of structural motifs, mixing and segregation are illustrated via a series of dynamic simulations videos. Moreover, our results revealed that the face centered cubic phase Au{sub 0.75}Ni{sub 0.25} favorably stabilizes in NCs form but does not exist in the bulk counterpart, which elucidates the anomalies of previously reported experimental results on such bimetallic NCs.},
doi = {10.1063/1.4902341},
url = {https://www.osti.gov/biblio/22420170}, journal = {AIP Advances},
issn = {2158-3226},
number = 11,
volume = 4,
place = {United States},
year = {Sat Nov 15 00:00:00 EST 2014},
month = {Sat Nov 15 00:00:00 EST 2014}
}