Molecular dynamics simulation for binary amorphous Zr-Ni alloys

Aihara, Toshio; Masumoto, T.

doi:10.1016/s0022-3093(96)00474-7

Cited by 15 publications

(21 citation statements)

References 11 publications

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“…Molecular dynamics ͑MD͒ simulations have been successfully performed to analyze the structural, thermodynamic, and dynamic properties and to investigate the glass forming mechanism of simple Cu-Y, Ni-Zr, Cu-Ag, Cu-Ni, Ni-Mo, Be-Zr, Ni-Zr-Al, Cu-W, Fe-C ͑B, P͒, and Cu-Mg amorphous alloys [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40] at a microscopic level on a scale ranging from the vibration to the mesoscopic times. However, most of these simple binary alloys mentioned above, which showed good glass forming abilities in simulation processes, cannot be fabricated into bulk amorphous samples experimentally.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of the binaryCu46Zr54metallic glass motivated by experiments: Glass formation and atomic-level structure

et al. 2005

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We have identified a binary bulk metallic glass forming alloy Cu 46 Zr 54 by analyzing the structure and thermal behaviors of copper mold cast samples using x-ray diffraction, transmission electron microscopy, and differential scanning calorimeter. Motivated by these experimental results, we fitted the effective RosatoGuillope-Legrand-type force field parameters for the binary Cu-Zr alloy system and the atomistic description of glass formation and structure analysis of the Cu 46 Zr 54 alloy based on molecular dynamics simulation will be also presented.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of the binaryCu46Zr54metallic glass motivated by experiments: Glass formation and atomic-level structure

et al. 2005

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“…In order to understand the formation mechanism of such metallic glasses, MD simulations for Zr-Ni amorphous systems can be considered as starting points. Aihara et al [7][8][9][10][11][12] has investigated Zr-Ni amorphous alloys using Finnis-Sinclar type interatomic potential developed by Massobrio. 13) Although their calculations reproduce various properties of Zr-Ni amorphous structures, quantitative comparisons of structural properties have not been performed.…”

Section: Introductionmentioning

confidence: 99%

Development of Interatomic Potential for Zr-Ni Amorphous Systems

et al. 2007

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This study develops a way of determining the interatomic potential of Zr-Ni using an embedded atom method for binary systems that can reproduce the material properties of its amorphous states. In order to ensure the robustness of the developed interatomic potential, the potential energies and lattice constants of Zr crystals, Ni crystals, and Zr-Ni binary crystals that involve a wide range of local atomic environments are employed for fitting. The elastic properties of some such crystals are also employed. In addition, in order to reproduce Zr-Ni amorphous properties, the radial distribution function of Zr 70 Ni 30 amorphous structures and the defect formation energies of Zr-Ni structures are employed. By fitting to a portion of the material properties that requires relatively little computation time, optimization using genetic algorithms is carried out as a first step. As a result, several potential parameter sets are generated. The final potential parameter set, which can reproduce all the material properties used for fitting, is selected from them. The developed potential can reproduce the material properties used for fitting which involve the radial distribution function of the Zr 70 Ni 30 amorphous structure.

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“…Recently, Lad and Arun Pratap [17] studied the PDC of five Zr-Ni alloys with model potential formalism using the Takeno-Goda (TG) [20,21] and Bhatia-Singh (BS) [19] approaches with a Wills-Harrison (WH) form of pair potentials [22]. Also, they noted that their results are very close to those derived from MD and to the available experimental values [15]. They have fitted the parameter of the potential with the experimental data in most of the cases.…”

Section: Introductionmentioning

confidence: 62%

“…Only recently has there been an explosion of interest in these studies, as more promising materials are produced in the amorphous form. The range of applications of metallic glasses is vast and extends from the common window glass to high capacity storage media for digital devices [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

“…They adopted the Hubbard-Beeby (HB) [18] and Bhatia-Singh (BS) [19] approaches in their study and compared the results with MD outcomes of Aihara et al [14] and found their results to be in good agreement with the reported experimental data of Aihara et al [14] using different temperatures. Experimentally, the PDC of a series of Zr-Ni amorphous alloys has been extensively studied by Aihara et al [15]. Also, Otomo et al [16] have studied the dynamical structural factor as well as collective excitations of this glass using the neutron-in-elasticscattering (NIS) technique.…”

Section: Introductionmentioning

confidence: 99%

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Vibrational dynamics of Zr-based bulk metallic glasses

Vora¹

2009

Front. Mater. Sci. China

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The vibrational dynamics of some Zr-based bulkmetallic glasses were studied at room temperature in terms of phonon eigen frequencies of longitudinal and transverse modes employing three different approaches proposed by Hubbard-Beeby (HB), Takeno-Goda (TG) and Bhatia-Singh (BS). The well recognized model potential is employed successfully to explain electron-ion interaction in the metallic glass. The present findings of phonon dispersion curve are found to be in fair agreement with available theoretical as well as experimental data. The thermodynamic properties obtained by the HB and TG approaches are found to be much lower than those obtained by the BS approach.

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Molecular dynamics simulation for binary amorphous Zr-Ni alloys

Cited by 15 publications

References 11 publications

Molecular dynamics study of the binaryCu46Zr54metallic glass motivated by experiments: Glass formation and atomic-level structure

Molecular dynamics study of the binaryCu46Zr54metallic glass motivated by experiments: Glass formation and atomic-level structure

Development of Interatomic Potential for Zr-Ni Amorphous Systems

Vibrational dynamics of Zr-based bulk metallic glasses

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