Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids

Ding, Jing; Ma, E.

doi:10.1038/s41524-017-0007-1

Cited by 85 publications

(45 citation statements)

References 127 publications

(187 reference statements)

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“…[92] In the following section we will explore in significant details the electrochemistry results for MGNs with implications for opportunities of future research in this area. [92] In the following section we will explore in significant details the electrochemistry results for MGNs with implications for opportunities of future research in this area.…”

Section: Wwwadvmatde Wwwadvancedsciencenewscommentioning

confidence: 99%

Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications

Doubek

McMillon‐Brown

et al. 2018

Advanced Materials

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transformers [2] and load bearing applications. [3] In the last few decades, the study of nanomaterials has become a central focus in nanoscience and nanotechnology. [4] In fact, many studies have shown that with reduction in size, nanomaterials display novel electrical, mechanical, chemical and optical properties, which are largely believed to be the result of surface and quantum confinement effects. [4,5] Remarkably, this trend has found traction in the metallic glass field where metallic glasses nanostructures (MGNs) demonstrate an important role in many applications such as light harvesting, [6] photovoltaic, [7] biomedical, [8] magneto-optical, [9] organic synthesis, [10] lithium-ion batteries [11] and electrocatalysis. [12] Recently, MGNs are receiving increased attention due to their distinguished performance, such as high activity and long term stability in electrocatalytic reactions. [12,13] Although several review papers have already covered the topic of nanopatterning of bulk metallic glasses (BMGs), [14][15][16] the correlation between recent synthetic methods and electrocatalytic applications for MGNs has not been thoroughly addressed. Moreover, there is currently no review that unites MGNs synthesized from different approaches (top-down and bottom-up) with conventional electrochemical reactions. Therefore, in this review our mission is to: 1) present a focused perspective on the latest fabrication techniques of MGNs toward the pursuit of novel electrocatalysts and electrodes; 2) highlight recent advances in computational screening and predictions that could be applied toward new metallic glass electrocatalyst discovery; and 3) report distinct advancements in electrocatalytic applications related to MGNs by creating a comprehensive discussion for commonly employed kinetic parameters and their connection with the unique material structure. Finally, as the first progress report on the metallic glass based electrocatalysts, we will also highlight some of the challenges that need to be addressed toward future progress in this field.BMGs are those metallic glasses (MGs) that can be made in 'bulk' scale with good glass forming abilities, [17] representing a versatile platform for many applications. To date, a wide range of BMG-forming alloys have been developed, including Zr-, [18] Fe-, [19] Cu-, [20] Ni-, [21] Ti-, [22] Mg-, [23] Pd-, [24] Au-, [25] and Pt-based compositions. [26] Moreover, the increased disorder brought by the higher degree of multinary systems is believed to contribute to improving the glass formation. [27] The evolution to multicomponent alloys of the most recent MG studies has also made them natural candidates for catalysis. The amorphous multinary Recent advances in metallic glass nanostructures (MGNs) are reported, covering a wide array of synthesis strategies, computational discovery, and design solutions that provide insight into distinct electrocatalytic applications. A brief introduction to the development and unique features of MGNs with an overview of top-down and bottom-up sy...

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Section: Wwwadvmatde Wwwadvancedsciencenewscommentioning

confidence: 99%

Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications

Doubek

McMillon‐Brown

et al. 2018

Advanced Materials

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“…32 Among them, we have previously evidenced that the degree of fivefold symmetry (FFS) in local ordering plays a key role in seeking a structural basis for Al-based liquid dynamics. [30][31][32] Here, we monitored this degree of FFS using the common-neighbor analysis. 33 It is given by the sum of 1551, 1541, and 1431 bonded pairs averaged over the alloying components and which include both perfect and distorted fivefold topology.…”

Section: Viscositymentioning

confidence: 99%

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

Pasturel

Jakse

2017

npj Comput Mater

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With sufficiently high cooling rates, liquids will cross their equilibrium melting temperatures and can be maintained in a metastable undercooled state before solidifying. Studies of undercooled liquids reveal several intriguing dynamic phenomena and because explicit connections between liquid structure and liquids dynamics are difficult to identify, it remains a major challenge to capture the underlying structural link to these phenomena. Ab initio molecular dynamics (AIMD) simulations are yet especially powerful in providing atomic-scale details otherwise not accessible in experiments. Through the AIMD-based study of Cr additions in Al-based liquids, we evidence for the first time a close relationship between the decoupling of component diffusion and the emergence of dynamic heterogeneities in the undercooling regime. In addition, we demonstrate that the origin of both phenomena is related to a structural heterogeneity caused by a strong interplay between chemical short-range order (CSRO) and local fivefold topology (ISRO) at the short-range scale in the liquid phase that develops into an icosahedral-based medium-range order (IMRO) upon undercooling. Finally, our findings reveal that this structural signature is also captured in the temperature dependence of partial pair-distribution functions which opens up the route to more elaborated experimental studies. INTRODUCTIONThe nature of local structure in a liquid and its connection with its dynamic properties play a key role in understanding transformation pathways. On cooling, a liquid usually undergoes a first-order transition to form a crystal. However, it is also possible to form a metastable undercooled state by using cooling rates fast enough to avoid crystallization. On further cooling, a liquid becomes progressively more viscous and the dynamics changes significantly, exhibiting several intriguing dynamic phenomena such as (i) the Arrhenius-to-non-Arrhenius transition of transport quantities, i.e., diffusivity (D s ), viscosity (η) and structural relaxation time (τ), [1][2][3][4][5] (ii) the occurrence of dynamic heterogeneities (DHs) 6-9 (iii) the breakdown of the Stokes−Einstein (SE) relation.6, 9-15 So far, many studies have been devoted for understanding the physics underneath although it remains a major challenge to characterize order in disorder and to establish structure-dynamics relations.For instance, the increase in the rate of viscosity with falling temperature down in the deep undercooling regime has been used by Angell 1 to classify liquids by introducing the concept of fragility. Fragility has been related to thermodynamic properties, including the excess entropy and specific heat, [16][17][18] suggesting that it should have a structural signature. Only recently, an empirical correlation between fragility and liquid structure has been proposed.

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“…In addition, the ND data from our MD simulation also produce well the characteristic pre-peak [25] around q≈1.8Å -1 , which generally corresponds to medium-range correlations in real space. , (3,4,9,8) and (7,8,9,10) form three nearly orthogonal squares, respectively. The other portion of surfaces are 10 triangles constituting a slightly distorted half ICO.…”

Section: Discussionmentioning

confidence: 99%

“…Atomistic structures of metallic glasses (MG) have been attracted considerable attentions [1][2][3][4][5][6][7][8] since the extraordinary properties such as strength and elasticity in MG systems are closely related to the atomic packing structures in the glasses [9].…”

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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Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids

Cited by 85 publications

References 127 publications

Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications

Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

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

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