Study on Sn-Sb alloy by Ab-Initio Molecular Dynamic Simulation

Pu, Zhenghao; Zhang, Huan; Li, Yifu; Yang, Bin

doi:10.1088/1757-899x/394/3/032098

IOP Conf. Ser.: Mater. Sci. Eng.

2018

DOI: 10.1088/1757-899x/394/3/032098

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Study on Sn-Sb alloy by Ab-Initio Molecular Dynamic Simulation

Zhenghao Pu

Huan Zhang

Yifu Li

et al.

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Cited by 2 publications

References 12 publications

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Study on the geometric structure and stability of AlnMgn (n = 2–12) clusters using density functional theory

Zhang¹,

Shi²,

Du³

et al. 2021

Mater. Res. Express

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In this study, density functional theory was used to investigate the AlnMgn (n = 2–12) clusters on a microscopic scale. The stable structure of clusters was determined and used as the interaction energies parameter in Wilson equation to deepen the activity prediction of the Wilson equation. The properties of Mg2 and Al2 dimers calculated by using ab initio molecular dynamics were compared with experimental data to verify the reliability of the method. By characterizing the cluster structure, the average binding energy, fragmentation energy, second–order energy difference, vertical ionization potential, vertical electron affinity, chemical hardness, HOMO–LUMO gaps, and distribution of the Al–Mg clusters were determined. With an increase in the cluster size, the symmetry of the Al–Mg clusters decreased, and Al atoms gradually gathered at the center of the cluster, whereas Mg atoms were distributed on the surface of the cluster, which tended to combine with Al atoms. Clusters with even numbers were generally more stable than the adjacent odd–numbered clusters. In particular, the thermodynamic stability of the Al4Mg4 cluster was prominent and was considered as an ideal object to calculate the interaction energies in the activity prediction of Al–Mg alloys.

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Study on the geometric structure and stability of AlnMgn (n = 2–12) clusters using density functional theory

Zhang¹,

Shi²,

Du³

et al. 2021

Mater. Res. Express

View full text Add to dashboard Cite

show abstract

Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function

Hang,

Tao

2023

Metals

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An investigation of partial radial distribution functions and atomic pair potentials within a system has established that the existing potential functions are rooted in the assumption of a static arrangement of atoms, overlooking their distribution and vibration. In this study, Hill’s proposed radial distribution function polynomials are applied for the pure gaseous state to a binary liquid alloy system to derive the pair potential energy. The partial radial distribution functions of 36 binary liquid alloy systems from the literature were used to bring in four thermodynamic models for validation. Results show that the molecular interaction volume model (MIVM) and regular solution model (RSM) outperform other models when an asymmetric method is used to calculate the partial radial distribution function. The MIVM exhibits an average SD of 0.095 and an average ARD of 32.2%. Similarly, the RSM demonstrates an average SD of 0.078 and an ARD of 32.2%. The Wilson model yields an average SD of 0.124 and an average ARD of 226%. The nonrandom two-liquid (NRTL) model exhibits an average SD of 0.225 and an average ARD of 911%. On applying the partial radial distribution function symmetry method, the MIVM and RSM outperform the other models, with an average SD of 0.143 and an average ARD of 165.9% for the MIVM. The RSM yields an average SD of 0.117 and an average ARD of 208.3%. The Wilson model exhibits the average values of 0.133 and 305.6% for SD and ARD, respectively. The NRTL model shows an average SD of 0.200 and an average ARD of 771.8%. Based on this result, the influence of the symmetry degree on the thermodynamic model is explored by examining the symmetry degree as defined by the experimental activity curves of the two components.

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Study on Sn-Sb alloy by Ab-Initio Molecular Dynamic Simulation

Cited by 2 publications

References 12 publications

Study on the geometric structure and stability of AlnMgn (n = 2–12) clusters using density functional theory

Study on the geometric structure and stability of AlnMgn (n = 2–12) clusters using density functional theory

Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function

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