Glass formation and local structure evolution in rapidly cooled Pd55Ni45 alloy melt: Molecular dynamics simulation

Qi, Li; Dong, Liguang; Zhang, S.L.; Cui, Zhenguo; Ma, Mingzhen; Qin, Jing; Li, G.; Liu, R.P.

doi:10.1016/j.commatsci.2007.10.010

Cited by 14 publications

(9 citation statements)

References 38 publications

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“…Finally, the fourth integer (l) is needed to difference between the cases if the first three indices are the same but the bond geometries are different. The 1551, 1431, 1541, 1321 bonded pairs are represent amorphous-type bonded pairs, while 1421, 1422, 1441 and 1661 bonded pairs predominant in the crystal phase [33].…”

Section: The Honeycutt-andersen (Ha) Methodsmentioning

confidence: 99%

The investigation of nucleation rate and Johnson–Mehl–Avrami model of Pt–Pd alloy using molecular dynamics simulation during heat treatment processes

Çelik

2015

Journal of Alloys and Compounds

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Section: The Honeycutt-andersen (Ha) Methodsmentioning

confidence: 99%

The investigation of nucleation rate and Johnson–Mehl–Avrami model of Pt–Pd alloy using molecular dynamics simulation during heat treatment processes

Çelik

2015

Journal of Alloys and Compounds

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“…The 1421 and 1422 bonded pairs are characteristic bonded pairs for FCC and HCP crystal structures, respectively. The 1661 and 1441 bonded pairs are the characteristic bonded pairs for BCC crystal structure [32]. The pair fractions shown here are normalised so that the sum over all cases for the nearest neighbours is summed to unity.…”

Section: Methods Of Structural Analysismentioning

confidence: 99%

The local order and structural evolution of amorphous PdAg alloy during isothermal annealing under high pressure: A molecular dynamics study

Ahmet

KazancSefa

2015

Can. J. Phys.

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In this study, the local order and the structural evolution of the PdAg binary alloy system during the crystallization process from the amorphous phase under different pressures was investigated using the molecular dynamics simulation method. The structural development and phase transformation of the model alloy system for pressures of 0, 1, and 5 GPa are analysed based on variations of the radial distribution function, the bond orientational order parameters, and HoneycuttAndersen bond-type index method. The simulation results showed that higher pressures favoured amorphous-type atomic clusters and had an important effect on the bond orientational order parameters of the model system of the transformation from amorphous state to stable crystal phase during the isothermal annealing. PACS Nos.: 64.70.Q-, 64.70.kd, 64.70.kj, 64.70.P-.Résumé : Nous utilisons ici la méthode de simulation de dynamique moléculaire pour étudier l'ordre local et l'évolution structurelle d'alliages binaires PdAg pendant le processus de cristallisation à partir d'une phase amorphe sous différentes pressions. Le développement structurel et la transformation de phase, à des pressions de 0, 1 et 5 GPa, sont analysés sur la base des variations de la distribution radiale, des paramètres d'ordre orientationnel de lien et de la méthode de lien de HoneycuttAndersen. Les résultats de la simulation montrent que la haute pression favorise la phase amorphe et a un effet important sur les paramètres d'ordre orientationnel de lien dans ce modèle de la transformation d'une phase amorphe stable à une phase cristalline stable pendant le recuit isotherme. [Traduit par la Rédaction]

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“…1. 引言在凝固过程中，合金的显微形貌很大程度上受到成分和冷却条件的影响 [1,2] 。现有的许多凝固理论都是基于实验方法所提供的结果而产生的 [3,4] 。但是，在快速冷却后得到的非晶组织，其晶化后的组织形貌可能发生什么变化还很少被涉及。由于实验条件的限制，极端条件下的材料组织结构很难获得。在这些条件下，采用数值模拟的方法就有很大的优势。在这一领域，分子动力学模拟(MD) 的方法已经广泛的应用于快速凝固非晶形成及其晶化过程研究 [5,6] 。Ag-Cu 纳米材料的导电、催化和杀菌作用具有广泛的用途 [7][8][9] ，特别是非平衡条件下获得的纳米和非晶结构，更有利于发挥其性能。Ag-Cu 合金中原子半径之比为 1.13，根据非晶态形成的尺寸效应 [10] ，凝固过程中 Ag-Cu 容易形成非晶态结构。目前， Maxwell-Boltzmann 分布。在模拟中采用恒压恒温的分子动力学方法(NPT)。由 Nose-Hoover [11,12] 方法控制系统的温度和压力，并运用 Velocity-Verlet 算法 [13] [14,15] ，在…”

Section: Ag-unclassified

A Molecular Dynamics Study on Amorphous Formation and Crystallization of Ag-Cu Eutectic Alloys

黄¹

2013

APP

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The crystallization of Ag-Cu alloys was studied by molecular dynamics method (MD) with embedded atom potential (EAM). The structural developments of Ag-Cu alloys were analyzed based on the variations of internal energy, common neighbor analysis (CNA), and atomic visualization technique. The simulation results showed that with the increase in Cu composition, the critical cooling rate of amorphous formation decreased and the glass-transition temperature of amorphous increased under the same heating rate. The results of CNA showed that the amorphous structure is main, and a few crystal clusters (bcc and fcc) are in it. Among the amorphous bond pairs, the pairs 1551 increases with the increase in Cu composition, which is the character of regular icosahedrons cluster. Meanwhile, the pairs 1541 and 1431, which are the character of defect icosahedrons clusters, reduce correspondingly. These show that the stability of amorphous increases. With the increase in Cu composition, the pairs 1441, 1661 and 1421 are all reduced, the 1441 and 1661 decrease little and the 1421 decreases great, which implies that the nuclei reduce during the crystallization of amorphous and the glass-transition temperature increases. After crystallization, the fcc structure is dominant but there are a few defect icosahedrons clusters between the eutectic boundaries. Moreover, the eutectic structure of Ag-Cu alloys can be transformed from solid solution, net-like into the lamellar morphologies with composition during the solidification and crystallization.

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Glass formation and local structure evolution in rapidly cooled Pd55Ni45 alloy melt: Molecular dynamics simulation

Cited by 14 publications

References 38 publications

The investigation of nucleation rate and Johnson–Mehl–Avrami model of Pt–Pd alloy using molecular dynamics simulation during heat treatment processes

The investigation of nucleation rate and Johnson–Mehl–Avrami model of Pt–Pd alloy using molecular dynamics simulation during heat treatment processes

The local order and structural evolution of amorphous PdAg alloy during isothermal annealing under high pressure: A molecular dynamics study

A Molecular Dynamics Study on Amorphous Formation and Crystallization of Ag-Cu Eutectic Alloys

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