Local atomic configuration and dynamic properties of liquid Ag-Si eutectic alloy by ab initio molecular dynamics

H. M. Chen; Q. Wang; H. P. Wang

doi:10.1016/j.cplett.2024.141640

Local atomic configuration and dynamic properties of liquid Ag-Si eutectic alloy by ab initio molecular dynamics

H. M. Chen, Q. Wang, H. P. Wang

School of Physical Science and Technology

Northwestern Polytechnical University Xian

Research output: Contribution to journal › Article › peer-review

Abstract

The structural evolution and dynamic properties of liquid Ag₈₉Si₁₁ eutectic alloy during rapid cooling were explored by ab initio molecular dynamics. The calculated pair distribution functions and structure factors at 1173 K agree well with the experimental reference data. The comprehensive analyses including Honeycutt-Andersen index, Voronoi tessellation, and atomistic cluster alignment reveal a gradual enhancement of chemical short-range order with the decreasing temperature and a dominant structural shifting towards perfect and distorted icosahedra. Additionally, the dynamic properties of liquid Ag₈₉Si₁₁ eutectic alloy were obtained and the diffusion coefficients follow Arrhenius relationship.

Original language	English
Article number	141640
Journal	Chemical Physics Letters
Volume	856
DOIs	https://doi.org/10.1016/j.cplett.2024.141640
State	Published - Dec 2024

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10.1016/j.cplett.2024.141640

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title = "Local atomic configuration and dynamic properties of liquid Ag-Si eutectic alloy by ab initio molecular dynamics",

abstract = "The structural evolution and dynamic properties of liquid Ag89Si11 eutectic alloy during rapid cooling were explored by ab initio molecular dynamics. The calculated pair distribution functions and structure factors at 1173 K agree well with the experimental reference data. The comprehensive analyses including Honeycutt-Andersen index, Voronoi tessellation, and atomistic cluster alignment reveal a gradual enhancement of chemical short-range order with the decreasing temperature and a dominant structural shifting towards perfect and distorted icosahedra. Additionally, the dynamic properties of liquid Ag89Si11 eutectic alloy were obtained and the diffusion coefficients follow Arrhenius relationship.",

author = "Chen, {H. M.} and Q. Wang and Wang, {H. P.}",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier B.V.",

year = "2024",

month = dec,

doi = "10.1016/j.cplett.2024.141640",

language = "英语",

volume = "856",

journal = "Chemical Physics Letters",

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T1 - Local atomic configuration and dynamic properties of liquid Ag-Si eutectic alloy by ab initio molecular dynamics

AU - Chen, H. M.

AU - Wang, Q.

AU - Wang, H. P.

PY - 2024/12

Y1 - 2024/12

N2 - The structural evolution and dynamic properties of liquid Ag89Si11 eutectic alloy during rapid cooling were explored by ab initio molecular dynamics. The calculated pair distribution functions and structure factors at 1173 K agree well with the experimental reference data. The comprehensive analyses including Honeycutt-Andersen index, Voronoi tessellation, and atomistic cluster alignment reveal a gradual enhancement of chemical short-range order with the decreasing temperature and a dominant structural shifting towards perfect and distorted icosahedra. Additionally, the dynamic properties of liquid Ag89Si11 eutectic alloy were obtained and the diffusion coefficients follow Arrhenius relationship.

AB - The structural evolution and dynamic properties of liquid Ag89Si11 eutectic alloy during rapid cooling were explored by ab initio molecular dynamics. The calculated pair distribution functions and structure factors at 1173 K agree well with the experimental reference data. The comprehensive analyses including Honeycutt-Andersen index, Voronoi tessellation, and atomistic cluster alignment reveal a gradual enhancement of chemical short-range order with the decreasing temperature and a dominant structural shifting towards perfect and distorted icosahedra. Additionally, the dynamic properties of liquid Ag89Si11 eutectic alloy were obtained and the diffusion coefficients follow Arrhenius relationship.

UR - http://www.scopus.com/inward/record.url?scp=85204088034&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2024.141640

DO - 10.1016/j.cplett.2024.141640

M3 - 文章

AN - SCOPUS:85204088034

SN - 0009-2614

VL - 856

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 141640

ER -

Local atomic configuration and dynamic properties of liquid Ag-Si eutectic alloy by ab initio molecular dynamics

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