Structural skeleton of preferentially interpenetrated clusters and correlation with shear localization in Mg–Cu–Ni ternary metallic glasses

Wang, Qiao; Li, J. H.; Liu, J. B.; Liu, B. X.

doi:10.1039/c4cp02133a

Cited by 22 publications

(11 citation statements)

References 65 publications

(108 reference statements)

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“…Characterizing SRO alone, neglecting the heterogeneous correlations among various types of clusters that extend to the next level of hierarchy, i.e., medium-range and beyond, is insufficient to explain the structure-property relationship of metallic glasses 52 53 . A microscopic picture of medium-range order (MRO) can then be resolved by the percolated network formed by the solute-centered clusters.…”

Section: Discussionmentioning

confidence: 99%

Atomistic Design of Favored Compositions for Synthesizing the Al-Ni-Y Metallic Glasses

Wang

Liu

et al. 2015

Sci Rep

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For a ternary alloy system promising for obtaining the so-called bulk metallic glasses (BMGs), the first priority issue is to predict the favored compositions, which could then serve as guidance for the appropriate alloy design. Taking the Al-Ni-Y system as an example, here we show an atomistic approach, which is developed based on a recently constructed and proven realistic interatomic potential of the system. Applying the Al-Ni-Y potential, series simulations not only clarify the glass formation mechanism, but also predict in the composition triangle, a hexagonal region, in which a disordered state, i.e., the glassy phase, is favored energetically. The predicted region is defined as glass formation region (GFR) for the ternary alloy system. Moreover, the approach is able to calculate an amorphization driving force (ADF) for each possible glassy alloy located within the GFR. The calculations predict an optimized sub-region nearby a stoichiometry of Al80Ni5Y15, implying that the Al-Ni-Y metallic glasses designed in the sub-region could be the most stable. Interestingly, the atomistic predictions are supported by experimental results observed in the Al-Ni-Y system. In addition, structural origin underlying the stability of the Al-Ni-Y metallic glasses is also discussed in terms of a hybrid packing mode in the medium-range scale.

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Section: Discussionmentioning

confidence: 99%

Atomistic Design of Favored Compositions for Synthesizing the Al-Ni-Y Metallic Glasses

Wang

Liu

et al. 2015

Sci Rep

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“…The various cluster interactions contribute collectively to achieve the stabilized and efficient filling of space. 61 After deciding on the important icosahedral cluster sharing scheme (the volume-sharing linkage), the next characteristic to examine is how well and extensive the volume-sharing linkage is. Each icosahedron participates in the formation of the icosahedral network to various degrees by sharing its volume with different numbers of neighboring icosahedral clusters.…”

Section: Optimization Of Glass Formation Compositionsmentioning

confidence: 99%

Atomistic modeling to optimize composition and characterize structure of Ni–Zr–Mo metallic glasses

Yang

et al. 2015

Phys. Chem. Chem. Phys.

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An interatomic potential was constructed for the Ni-Zr-Mo ternary metal system with the newly proposed long-range empirical formulism, which has been verified to be applicable for fcc, hcp and bcc transition metals and their alloys. Applying the constructed potential, molecular dynamics simulations predict a hexagonal composition region within which metallic glass formation is energetically favored. Based on the simulation results, the driving force for amorphous phase formation is derived, and thus an optimized composition is pinpointed to Ni45Zr40Mo15, of which the metallic glass could be most stable or easiest to obtain. Further structural analysis indicates that the dominant interconnected clusters for Ni64Zr36-xMox MGs are 〈0, 0, 12, 0〉, 〈0, 1, 10, 2〉, 〈0, 2, 8, 2〉 and 〈0, 3, 6, 4〉. In addition, it is found that the appropriate addition of Mo content could not only make a more ordered structure with a higher atomic packing density and a lower energy state, but also improve the glass formation ability of Ni-Zr-Mo alloys. Moreover, inherent hierarchical atomic configurations for ternary Ni-Zr-Mo metallic glasses are clarified via the short-range, medium-range and further in the extended scale of the icosahedral network.

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“…In this paper, we proposed a cluster connection factor (CCF) [75] to distinguish between the neighboring preferences of different cluster-types. The expression is defined as follows: Fitalicmn=CmnCmNnN−1.…”

Section: Atomic Structure Of Ti-nb-al Metallic Glassmentioning

confidence: 99%

Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses

Cai

Liu

et al. 2019

Materials

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Ab initio calculations were conducted to assist the construction of the n-body potential of the Ti-Nb-Al ternary metal system. Applying the constructed Ti-Nb-Al interatomic potential, molecular dynamics and Monte Carlo simulations were performed to predict a quadrilateral composition region, within which metallic glass was energetically favored to be formed. In addition, the amorphous driving force of those predicted possible glassy alloys was derived and an optimized composition around Ti15Nb45Al40 was pinpointed, implying that this alloy was easier to be obtained. The atomic structure of Ti-Nb-Al metallic glasses was identified by short-, medium-, and extended-range analysis/calculations, and their hierarchical structures were responsible to the formation ability and unique properties in many aspects.

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Structural skeleton of preferentially interpenetrated clusters and correlation with shear localization in Mg–Cu–Ni ternary metallic glasses

Cited by 22 publications

References 65 publications

Atomistic Design of Favored Compositions for Synthesizing the Al-Ni-Y Metallic Glasses

Atomistic Design of Favored Compositions for Synthesizing the Al-Ni-Y Metallic Glasses

Atomistic modeling to optimize composition and characterize structure of Ni–Zr–Mo metallic glasses

Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses

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