Long-range n-body potential and applied to atomistic modeling the formation of ternary metallic glasses

Li, J.H.; Dai, Yuyu; Dai, X. D.

doi:10.1016/j.intermet.2012.05.018

Cited by 22 publications

(19 citation statements)

References 172 publications

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“…From eqs 2 and 3, one can see that the pair and density terms as well as their high derivatives could continuously and smoothly go to zero at the cutoff radii r c1 and r c2 , thus removing the "jumps" of total energy and force and avoiding nonphysical behaviors in simulations. 19 In order to totally avoid the discontinuity of the energy, pressure, and force in the whole calculated range, the pair and density terms as well as their first derivatives should also be continuous at the transition knots r m1 and r m1 when fitting the potential parameters. For the Al−Cu−Y system, there should be six sets of potential parameters, i.e., three sets for Al−Al, Cu−Cu, and Y− Y and three sets for Al−Cu, Al−Y, and Cu−Y.…”

Section: Construction Of the Al−cu−y Interatomic Potentialmentioning

confidence: 99%

Favored Composition Design and Atomic Structure Characterization for Ternary Al–Cu–Y Metallic Glasses via Proposed Interatomic Potential

Wang

Liu

et al. 2014

J. Phys. Chem. B

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A realistic interatomic potential is constructed for the Al-Cu-Y system under a newly proposed formulism and applied to perform atomistic simulations, leading to predicting a hexagonal composition region within which metallic glass formation is energetically favored and the region is defined as the quantitative glass formation ability of the system. Amorphization driving force of a glassy alloy is then calculated to correlate the readiness of its forming ability in practice, and a local optimized stoichiometry is pinpointed to be Al74Cu14Y12, of which the metallic glass could be most stable or easiest obtainable. The predictions are well supported by the experimental observations reported so far in the literature. Further structural analysis indicates that adding Y extends the short-range landscape and facilitates developing a hybridized icosahedral- and fcc-like packing in the medium-range, eventually enhancing the glass formation ability of the system.

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Section: Construction Of the Al−cu−y Interatomic Potentialmentioning

confidence: 99%

Favored Composition Design and Atomic Structure Characterization for Ternary Al–Cu–Y Metallic Glasses via Proposed Interatomic Potential

Wang

Liu

et al. 2014

J. Phys. Chem. B

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“…If the GFR of a metal system is zero, no metallic glass can be obtained in the system. Second, the consideration is given to the specific alloy and metallic glass formation is believed as the frustration of the crystallization, or the consequence of possibly enhanced stability of a liquid-like state down to low temperatures [23].…”

Section: Introductionmentioning

confidence: 99%

Interatomic potential to predict the glass-forming ability of Ni–Nb–Mo ternary alloys

Luo

et al. 2014

J Mater Sci

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With the recently proposed formulation, an interatomic n-body potential was first constructed for the Ni-Nb-Mo metal system, and then applied to atomistic simulations to investigate the glass formation of the NiNb-Mo ternary alloys. The simulations not only clarify the atomistic process of the metallic glass formation but also predict for the ternary system of a quantitative composition region within which metallic glass formation is energetically favored. In addition, the energy difference between crystalline solid solution and disordered phase i.e., the driving force for a supersaturated solid solution to amorphize could be considered as an indicator of the glassforming ability (GFA) for a specific alloy. The GFAs of a series of Ni-Nb-Mo alloys were derived from the simulations, leading to pinpoint the Ni 55 Nb 30 Mo 15 alloy with superior GFA in this ternary metal system. The Ni 55 Nb 30 Mo 15 alloy can be considered as the optimized ternary metallic glass for thermal stability and manufacturability.

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“…As mentioned above, an interatomic potential has been recently constructed for the Mg-Cu-Ni system under the scheme of smoothed and long-range second-moment approximation of tight-binding (TB-SMA). [34][35][36] The constructed Mg-Cu-Ni potential was then applied in MD simulations to derive unambiguous congurations of the model alloys, i.e., Mg x (Cu 42.5 Ni 57.5 ) 100Àx (x ¼ 40, 50, 60, 70 and 80). [34][35][36] Moreover, in the formulism of the potential, the energy and its derivatives are continuous and smooth over the whole range, thus avoiding unrealistic rises in force or pulses of pressure and eliminating the unphysical behaviors concealed in simulations.…”

Section: Simulation Methodsmentioning

confidence: 99%

Atomistic study of chemical effect on local structure in Mg-based metallic glasses

Wang

Liu

et al. 2015

RSC Adv.

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By applying a recently constructed interatomic potential, molecular dynamics (MD) simulations were performed to investigate the structural origin of chemical effects in Mg-Cu-Ni ternary metallic glasses.The detailed evolution of local atomic structure in a series of Mg x (Cu 42.5 Ni 57.5 ) 100Àx (x ¼ 40-80) metallic glasses was tracked and comprehensively characterized by the pair correlation function, Voronoi tessellation, Honeycutt-Andersen bond pair and local chemistry analyses. Remarkable topological shortrange orders (SROs) were found in Mg-Cu-Ni metallic glasses, with the characteristic motifs being icosahedra. The degree of icosahedral ordering varies distinctly with the alloy composition and is intimately correlated with the phase stability of metallic glasses. In contrast to the long-term understanding that five-fold bond pairs are a direct indication of icosahedral ordering, it was revealed that bond pairs are actually insensitive to the composition, and whether icosahedral ordering is preferred or not, fragmented pentagonal bipyramids are always populated. Furthermore, it was indicated that multiple chemical interactions among constituent atoms do result in chemical SROs in Mg-Cu-Ni metallic glasses, which are characterized by enriched Mg atoms in neighboring shells than expected from the nominal composition. The atomic-scale topological or chemical heterogeneity helps tune the local environments in Mg-Cu-Ni metallic glasses to achieve efficient packing and energy minimization for various compositions. Fig. 2 Total pair correlation functions, g(r), for Mg x (Cu 42.5 Ni 57.5 ) 100Àx (x ¼ 40, 50, 60, 70 and 80) MGs. To further reveal the fine structure, the partial pair correlation functions, g AB (r), that contribute to the total g(r) for MG with x ¼ 80 are also displayed. The blue dashed line is g AB (r) for Mg-Mg, the dashed/dotted line is for Mg-Cu, and the dotted line is for Mg-Ni. The g AB (r) for Cu-Cu, Cu-Ni, and Ni-Ni are not shown here due to their minor contributions.This journal is

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Long-range n-body potential and applied to atomistic modeling the formation of ternary metallic glasses

Cited by 22 publications

References 172 publications

Favored Composition Design and Atomic Structure Characterization for Ternary Al–Cu–Y Metallic Glasses via Proposed Interatomic Potential

Favored Composition Design and Atomic Structure Characterization for Ternary Al–Cu–Y Metallic Glasses via Proposed Interatomic Potential

Interatomic potential to predict the glass-forming ability of Ni–Nb–Mo ternary alloys

Atomistic study of chemical effect on local structure in Mg-based metallic glasses

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