Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al

Shen, Bo; Liu, C.Y.; Jia, Yu; Yue, Guoqiang; Ke, Fu-Shun; Zhao, Heng; Chen, L.Y.; Wang, S.Y.; Wang, C.Z.; Ho, Kai‐Ming

doi:10.1016/j.jnoncrysol.2013.05.004

Cited by 20 publications

(14 citation statements)

References 26 publications

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“…The a-CNA is capable for the recognizing the silver atoms belongs to a multiplicity of crystal structure types such as face centered cubic (fcc), body centered cubic (bcc), hexagonal closed packed (hcp), icosahedra (ico) and others. In the a-CNA, the multiplicity of the crystalline structure has been recognized by the guess of three integers (n cn , n b , and n lcb ) for each central silver atom [41][42][43][44]. n cn is the number of common neighbour of silver atom, n b is the number of bonds between n cn common neighbours.…”

Section: Adaptive Common Neighbor Analysismentioning

confidence: 99%

Evolution of nanostructure and mechanical properties of silver nano-particle in the confined region between graphene sheets: An atomistic investigation

Kumar

Das

Pattanayek

2018

Computational Materials Science

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Solidification and organization of silver nano-particle in a confined region between graphene sheets, shows much importance for the various application in the field of biomedical, electrochemical, coating materials, catalyst, metal-matrix nanocomposite etc. To understand the processes involved, we have studied the atomistic behaviour of solidification, organizations and mechanical properties of silver nano-particle in the bulk and as well as in confined region by molecular dynamics simulations. In the bulk, silver nano-particle shows phase transition from liquid to crystalline phase at a temperature, T ≈ 1030 ± 25 K. However, in the confined region, silver nano-particle depicts the same phase transition at a relatively higher temperature. The tensile stress, initiation of cracks and subsequent detachment of silver during tensile deformation depends upon the temperature and interfacial interactions. The tuning of 12-6 Lennard Jones interaction potential energy parameter between graphene and silver (− ε) Ag C drastically influenced the phase transition of silver nano-particle in the confined region. At a high interaction potential energy (− ε) Ag C , silver nano-particle shows good wettability over the graphene sheets and depicts the phase transition at a higher temperature compared to lower interaction potential energy.

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Section: Adaptive Common Neighbor Analysismentioning

confidence: 99%

Evolution of nanostructure and mechanical properties of silver nano-particle in the confined region between graphene sheets: An atomistic investigation

Kumar

Das

Pattanayek

2018

Computational Materials Science

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“…The Wendt–Abraham parameter emphasizes the local character of g(r) , permitting a direct comparison between different structures and leading to a better estimate of the glass transition temperature ( T g ). [ 36,37 ]…”

Section: Resultsmentioning

confidence: 99%

Different Connection Models of Icosahedral Structures in TiAl Alloy Caused by the Cooling Rates

Liu

Gao

et al. 2021

Physica Status Solidi (b)

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High‐quality TiAl alloy is used to fabricate aerospace equipment with excellent mechanical properties because of its interesting properties, including low density, high specific yield strength, and better corrosion resistance. However, the fabrication of high‐quality TiAl alloy is challenging because the connection mechanism between different types of clusters in TiAl alloy during the rapid cooling process is not clear. This study uses molecular dynamics (MD) simulation methods to study the connection models of icosahedral (ICO) structures and other defective ICO structures at different cooling rates. The ICO structures represent the short‐range ordered structure in the system. Moreover, the complex connections between the ICO and its defective structures constitute the basic structural features of TiAl metallic glass. The results show that the connections between ICO and its defective structures differ significantly with the cooling rate. It is easier to form a more complex nanostructure connected by the ICO structures with higher proportion of Al central atoms at the lower cooling rate. As the temperature drops at the same rate, the number of Al central atoms with smaller atomic radius in the icosahedrons increases gradually, giving them an absolute advantage.

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“…The cluster alignment method that describes the SRO and provides more insights into the average structure in the liquid and amorphous has recently been developed. This method has been shown to be able to give a direct visualization of the average local SRO 24 25 and medium range order 26 27 . In this paper, the SRO is analyzed by two types of alignment schemes.…”

Section: Resultsmentioning

confidence: 99%

Local structure order in Pd78Cu6Si16 liquid

Yue

Zhang

Sun

et al. 2015

Sci Rep

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The short-range order (SRO) in Pd78Cu6Si16 liquid was studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd9Si2 motif, namely the structure of which motif is similar to the structure of Pd-centered clusters in the Pd9Si2 crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.

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Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al

Cited by 20 publications

References 26 publications

Evolution of nanostructure and mechanical properties of silver nano-particle in the confined region between graphene sheets: An atomistic investigation

Evolution of nanostructure and mechanical properties of silver nano-particle in the confined region between graphene sheets: An atomistic investigation

Different Connection Models of Icosahedral Structures in TiAl Alloy Caused by the Cooling Rates

Local structure order in Pd78Cu6Si16 liquid

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