Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

Wilson, S R; Mendelev, Mikhail I.

doi:10.1080/14786435.2014.995742

Cited by 65 publications

(52 citation statements)

References 32 publications

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“…In order to better understand the observed transformation pathway, we turned to MD simulations, which allowed us to compute all parameters required by classical nucleation theory (CNT) [13]. Since ab initio MD simulation cannot be used for these calculations [14], we performed classical MD simulations utilizing a semi-empirical potential recently developed for Ni-Zr alloys [15]. This potential provides that B33 is the most stable solid phase from 0 to T m , and that B2 is metastable in accordance with experiment.…”

Section: Simulationmentioning

confidence: 99%

“…The relative stability of B33 over B2 was accomplished during potential development by including a procedure to fit the B2 melting temperature such that B2 melts roughly 100 K below the B33 solid-liquid transition. It was shown in [15] that when a liquid Ni 50 Zr 50 alloy model is created using this potential and seeded with either B2 or B33, the crystal phase is observed to readily grow with the appropriate structure. The good fit reported to the experimental liquid structure, as well as the relative B2/B33 stability, ensures that this potential is suitable for studying solid-liquid transitions in the Ni-Zr system.…”

Section: Simulationmentioning

confidence: 99%

See 1 more Smart Citation

Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀alloy: electrostatic levitation and molecular dynamics simulation studies

Quirinale

Rustan

Wilson

et al. 2015

J. Phys.: Condens. Matter

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High-energy x-ray diffraction measurements of undercooled, electrostatically levitated Ni50Zr50 liquid droplets were performed. The observed solidification pathway proceeded through the nucleation and growth of the metastable B2 phase, which persisted for several seconds before the rapid appearance of the stable B33 phase. This sequence is shown to be consistent with predictions from classical nucleation theory using data obtained from molecular dynamics (MD) simulations. A plausible mechanism for the B2-B33 transformation is proposed and investigated through further MD simulations.

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Section: Simulationmentioning

confidence: 99%

Section: Simulationmentioning

confidence: 99%

Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀alloy: electrostatic levitation and molecular dynamics simulation studies

Quirinale

Rustan

Wilson

et al. 2015

J. Phys.: Condens. Matter

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“…The simulations are performed using the isothermal-isobaric (NPT) ensemble with the Nosé-Hoover thermostat in LAMMPS code [28]. The semi-empirical Finnis-Sinclair-type interatomic potential developed by Wilson and Mendelev is employed [27]. The time step in the MD simulations is 2.5 fs.…”

Section: Methodsmentioning

confidence: 99%

“…In this paper, the atomic structure of Ni 64.5 Zr 35.5 glass is studied by MD simulation using the Finnis-Sinclair-type potential recently developed [27,28]. The pairwise cluster alignment method and clique analysis algorithm [29,30] are used to identify the dominant structure order in MD Ni 64.5 Zr 35.5 sample .…”

Section: Introductionmentioning

confidence: 99%

Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation

Tang

Wen

Wang

et al. 2018

Phys. Rev. Materials

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The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the x-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types of dominant short-range order (SRO) motifs around Ni atoms in the glass sample of Ni64.5Zr35.5, i.e., mixed-icosahedron(ICO)-cube, intertwined-cube, and icosahedronlike clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the mixed-ICO-cube and intertwined-cube clusters exhibit the characteristics of the crystalline B2 phase. Our simulation results suggest that the weak glass-forming ability (GFA) of Ni64.5Zr35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline mixed-ICO-cube and intertwined-cube motifs. The atomic structure of Ni 64.5 Zr 35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the x-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types of dominant short-range order (SRO) motifs around Ni atoms in the glass sample of Ni 64.5 Zr 35.5 , i.e., mixed-icosahedron(ICO)-cube, intertwined-cube, and icosahedronlike clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the mixed-ICO-cube and intertwined-cube clusters exhibit the characteristics of the crystalline B2 phase. Our simulation results suggest that the weak glass-forming ability (GFA) of Ni 64.5 Zr 35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline mixed-ICO-cube and intertwined-cube motifs. Disciplines Condensed Matter Physics | Physics

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“…As a typical peritectic alloy system, Ni-Zr binary alloy system has aroused particular interests due to its good glass forming ability in a wide compositional range131415 as well as its abundant intermetallic compounds161718. Ni 83.25 Zr 16.75 is a peritectic composition in Ni-Zr alloy system, whose primary phase and peritectic phase are both intermetallic compounds.…”

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confidence: 99%

Evidence for the transition from primary to peritectic phase growth during solidification of undercooled Ni-Zr alloy levitated by electromagnetic field

Lü

Zhou

Wang

2016

Sci Rep

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The Ni83.25Zr16.75 peritectic alloy was undercooled by electromagnetic levitation method up to 198 K. The measured dendritic growth velocity shows a steep acceleration at a critical undercooling of ΔTcrit = 124 K, which provides an evidence of the transition of the primary growth mode from Ni7Zr2 phase to peritectic phase Ni5Zr. This is ascertained by combining the temperature-time profile and the evolution of the solidified microstructures. Below the critical undercooling, the solidified microstructure is composed of coarse Ni7Zr2 dendrites, peritectic phase Ni5Zr and eutectic structure. However, beyond the critical undercooling, only a small amount of Ni7Zr2 phase appears in the solidified microstructure. The dendritic growth mechanism of Ni7Zr2 phase is mainly governed by solute diffusion. While, the dendritic growth mechanism of Ni5Zr phase is mainly controlled by thermal diffusion and liquid-solid interface atomic attachment kinetics.

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Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

Cited by 65 publications

References 32 publications

Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀alloy: electrostatic levitation and molecular dynamics simulation studies

Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀alloy: electrostatic levitation and molecular dynamics simulation studies

Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation

Evidence for the transition from primary to peritectic phase growth during solidification of undercooled Ni-Zr alloy levitated by electromagnetic field

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Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

Cited by 65 publications

References 32 publications

Appearance of metastable B2 phase during solidification of Ni50Zr50alloy: electrostatic levitation and molecular dynamics simulation studies

Appearance of metastable B2 phase during solidification of Ni50Zr50alloy: electrostatic levitation and molecular dynamics simulation studies

Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation

Evidence for the transition from primary to peritectic phase growth during solidification of undercooled Ni-Zr alloy levitated by electromagnetic field

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Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀alloy: electrostatic levitation and molecular dynamics simulation studies

Appearance of metastable B2 phase during solidification of Ni₅₀Zr₅₀alloy: electrostatic levitation and molecular dynamics simulation studies