Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles
Knowledge of thermodynamics of multimetallic nanoparticles is of great importance in prediction and advancing the understanding of synthesis, characterization, and applications of metal nanoparticles. In this work, molecular dynamics simulations were performed to investigate the melting characterist...
| Main Authors: | , , , , , , , , |
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| Format: | Journal Article |
| Language: | English |
| Published: |
2020
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| Online Access: | https://hdl.handle.net/10356/144571 |
| _version_ | 1811688667928854528 |
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| author | Zhang, X. Li, B. Liu, H. X. Zhao, G. H. Yang, Q. L. Cheng, X. M. Wong, Chee How Zhang, Y. M. Lim, Joel Choon Wee |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Zhang, X. Li, B. Liu, H. X. Zhao, G. H. Yang, Q. L. Cheng, X. M. Wong, Chee How Zhang, Y. M. Lim, Joel Choon Wee |
| author_sort | Zhang, X. |
| collection | NTU |
| description | Knowledge of thermodynamics of multimetallic nanoparticles is of great importance in prediction and advancing the understanding of synthesis, characterization, and applications of metal nanoparticles. In this work, molecular dynamics simulations were performed to investigate the melting characteristics and behaviors of a ternary Fe-Ni-Cr nanoparticle (19.17 wt.% Cr, 11.72 wt.% Ni, and the rest Fe). It was found that the melting of the nanoparticles starts from the surface and proceeds gradually inwards to the core, indicating a liquid nucleation and growth melting mode. During heating, severe Cr segregation with increasing temperature were observed, and the nano Cr clusters prefer to aggregate mostly at the surface due to lower surface energy and stronger cohesive interactions of Cr atoms than Fe and Ni. Moreover, the melting temperature of the nanoparticles decreases as the particle radius decreases, and there exists a linear relationship between the melting point and the inverse of the radius. This signifies the feasibility of the linear depression effect for the size-dependent melting of Fe-Ni-Cr nanoparticles accompanying surface segregation and aggregation. The findings in this work are believed to provide the atomic scale understanding of mechanisms of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles. |
| first_indexed | 2024-10-01T05:35:51Z |
| format | Journal Article |
| id | ntu-10356/144571 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:35:51Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1445712023-03-04T17:11:58Z Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles Zhang, X. Li, B. Liu, H. X. Zhao, G. H. Yang, Q. L. Cheng, X. M. Wong, Chee How Zhang, Y. M. Lim, Joel Choon Wee School of Mechanical and Aerospace Engineering Singapore Centre for 3D Printing Engineering::Mechanical engineering Molecular Dynamics Alloy Nanoparticle Knowledge of thermodynamics of multimetallic nanoparticles is of great importance in prediction and advancing the understanding of synthesis, characterization, and applications of metal nanoparticles. In this work, molecular dynamics simulations were performed to investigate the melting characteristics and behaviors of a ternary Fe-Ni-Cr nanoparticle (19.17 wt.% Cr, 11.72 wt.% Ni, and the rest Fe). It was found that the melting of the nanoparticles starts from the surface and proceeds gradually inwards to the core, indicating a liquid nucleation and growth melting mode. During heating, severe Cr segregation with increasing temperature were observed, and the nano Cr clusters prefer to aggregate mostly at the surface due to lower surface energy and stronger cohesive interactions of Cr atoms than Fe and Ni. Moreover, the melting temperature of the nanoparticles decreases as the particle radius decreases, and there exists a linear relationship between the melting point and the inverse of the radius. This signifies the feasibility of the linear depression effect for the size-dependent melting of Fe-Ni-Cr nanoparticles accompanying surface segregation and aggregation. The findings in this work are believed to provide the atomic scale understanding of mechanisms of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles. National Research Foundation (NRF) Accepted version This work is supported by the National Natural Science Foundation of China (51603160), the Excellent Dissertation Cultivation Funds of Wuhan University of Technology (2017-YS-011), and Fundamental Research Funds for the Central Universities (WUT:172401008). C. H. Wong, Y. M. Zhang and C. J. W. Lim are supported by the National Research Foundation, Prime Minister’s Office, Singapore under the National Additive Manufacturing Innovation Cluster (NAMIC) programme (RCA-17/357) and under the Medium-Sized Centre funding scheme. 2020-11-13T02:17:21Z 2020-11-13T02:17:21Z 2019 Journal Article Zhang, X., Li, B., Liu, H. X., Zhao, G. H., Yang, Q. L., Cheng, X. M., . . . Lim, J. C. W. (2019). Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles. Applied Surface Science, 465, 871–879. doi:10.1016/j.apsusc.2018.09.257 0169-4332 https://hdl.handle.net/10356/144571 10.1016/j.apsusc.2018.09.257 465 871 879 en Applied Surface Science © 2018 Elsevier B.V. All rights reserved. This paper was published in Applied Surface Science and is made available with permission of Elsevier B.V. application/pdf |
| spellingShingle | Engineering::Mechanical engineering Molecular Dynamics Alloy Nanoparticle Zhang, X. Li, B. Liu, H. X. Zhao, G. H. Yang, Q. L. Cheng, X. M. Wong, Chee How Zhang, Y. M. Lim, Joel Choon Wee Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles |
| title | Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles |
| title_full | Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles |
| title_fullStr | Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles |
| title_full_unstemmed | Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles |
| title_short | Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles |
| title_sort | atomic simulation of melting and surface segregation of ternary fe ni cr nanoparticles |
| topic | Engineering::Mechanical engineering Molecular Dynamics Alloy Nanoparticle |
| url | https://hdl.handle.net/10356/144571 |
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