Structural properties of coal metallic glasses investigated by molecular dynamics simulations

2015 ◽  
Vol 29 (02) ◽  
pp. 1450267
Author(s):  
J. H. Xia ◽  
Xue-mei Gao ◽  
Xu-yang Xiao ◽  
Zheng-fu Cheng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pair Correlation ◽  
Rapid Quenching ◽  
Glass State ◽  
Analysis Technique ◽  
Crystal Transition ◽  
Dynamics Simulations ◽  
Bcc Phase ◽  
Pair Analysis

Based on using molecular dynamics simulations, the structural transitions of Co 25 Al 75 and Co 75 Al 25 were studied during two different quenching processes. The pair-correlation function, the Honeycutt–Andersen (HA) pair analysis technique, Voronoi indices and structural snapshot are adopted in both rapid quenching processes. The results provide direct evidence of the liquid–crystal transition and the liquid Co 75 Al 25 crystallizes into bcc phase at 300 K during the rapid quenching process r1 = 1 K/ps. While during the rapid quenching r2 = 10 K/ps the liquid is frozen into the glass state at 300 K. Meanwhile, the liquid Co 25 Al 75 is frozen into the glass state at 300 K during the two rapid quenching processes. Our results show that the phase formation is strongly dependent on the cooling rates and the compositions.

Molecular Dynamics Simulations of Atomic Structure in Cu46Zr46Al8 Metallic Liquid and Glass

2013 ◽  
Vol 773 ◽  
pp. 380-385
Author(s):  
Dong Zhang ◽  
X.M. Gao ◽  
Xu Yang Xiao ◽  
Z.F. Cheng ◽  
J.H. Xia
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulations ◽  
Pair Correlation Function ◽  
Pair Correlation ◽  
Analysis Technique ◽  
Function Pair ◽  
Dynamics Simulations ◽  
Pair Analysis ◽  
Structure Properties

The microscopic structure Cu46Zr46Al8 alloys were investigated by means of molecular dynamics simulations. This work gives the structure properties including partial pair-correlation function, pair analysis technique and Voronoi indices, and the temperature dependence. The simulated pair-correlation function is consistent well with the experimental one. We found that the the fractions of icosahedra and the distorted icosahedra increase with the decreasing temperature and become into the dominant clusters in the bulk metallic glass. At the meanwhile, we found that the icosahedra and the distorted icosahedra around Cu, Zr and Al are different. The Cu-center and Al-center icosahedra and the distorted icosahedra increase with the decreasing temperature, but The Zr-center icosahedra and the distorted icosahedra decrease with the decreasing temperature.

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations

2018 ◽  
Vol 32 (11) ◽  
pp. 1850133
Author(s):  
J. H. Xia ◽  
Xue-Mei Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Correction Function ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Analysis Technique ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential ◽  
Pair Analysis

In this work, the segregation and structural transitions of CoNi clusters, between 1500 and 300 K, have been investigated using molecular dynamics simulations with the embedded atom method potential. The radial distribution function was used to analyze the segregation during the cooling processes. It is found that Co atoms segregate to the inside and Ni atoms preferably to the surface during the cooling processes, the Co[Formula: see text]Ni[Formula: see text] cluster becomes a core–shell structure. We discuss the structural transition according to the pair-correction function and pair-analysis technique, and finally the liquid Co[Formula: see text]Ni[Formula: see text] crystallizes into the coexistence of hcp and fcc structure at 300 K. At the same time, it is found that the frozen structure of CoNi cluster is strongly related to the Co concentration.

Molecular Dynamics Simulation of Structural Changes of Ag965 Clusters during Freezing

2013 ◽  
Vol 683 ◽  
pp. 348-352
Author(s):  
J.H. Xia ◽  
Zheng Fu Cheng ◽  
Xu Yang Xiao
Keyword(s):  
Molecular Dynamics ◽  
Structural Changes ◽  
Pair Correlation ◽  
Orientational Order ◽  
Amorphous Structure ◽  
Rapid Quenching ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Quenching Condition ◽  
Dynamics Simulations

The structural transitions of Ag965clusters during two different quenching processes (Q1:1.0×1014K/s, Q2: 1.0×1012K/s) were studied using molecular dynamics simulations. This work gives the structure properties including the variations with temperature of pair-correlation function, bond-angle distribution function, bond pairs and bond orientational order parameters in both rapid quenching processes. Our results indicated that the liquid Ag965 was frozen into amorphous structure at 100 K under the quenching condition Q1. While the liquid Ag965transformed to hexagonal close-packed (hcp) phase at the temperature 100 K under the quenching condition Q2.These instructions give you basic guidelines for preparing papers for conference proceedings.

Molecular Dynamics Simulations for Xe Absorbed in Zeolites

1995 ◽  
Vol 408 ◽  
Author(s):  
J. -H. Kantola ◽  
J. Vaara ◽  
T. T. Rantala ◽  
J. Jokisaari
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Single Particle ◽  
Chemical Shifts ◽  
Pair Correlation ◽  
Structural Data ◽  
Diffusion Constants ◽  
Correlation Data ◽  
Main Emphasis ◽  
Dynamics Simulations

AbstractWe have carried out molecular dynamics simulations for Xe atoms absorbed in two different zeolites, NaA and AlPO-11. The main emphasis is in the distribution of Xe in the zeolites, Xe-Xen, interactions in NaA, and structural data on Xe-zeolite cage interactions. We report single-particle and pair correlation data, along with diffusion constants of Xe at 300 K. NMR chemical shifts of Xe were estimated using ab initio parametrization.

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