Structural Parameter of Orientational Order to Predict the Boson Vibrational Anomaly in Glasses

Yang, Jundi; Wang, Yun-Jiang; Ma, Evan; Zaccone, Alessio; Dai, Lan-Hong; Jiang, Minqiang

doi:10.1103/physrevlett.122.015501

Cited by 51 publications

(23 citation statements)

References 40 publications

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“…3. This accomplishes what is left unsolved in recent attempts invoking vectors, symmetry, and orientational order [53][54][55] , which only consider some aspects of the topological information in the first nearest-neighbor shell and lack the capacity to handle the coupling with the direction of the imposed shear. Here, we have used the SDM and the orientational pair correlation functions to cover the entire local environment of an atom-the full gene of the glass structure beyond the first neighboring shell.…”

Section: Discussionmentioning

confidence: 81%

Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning

Fan

2021

Nat Commun

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It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotationally non-invariant local structure representation that enables different predictions for different loading orientations, which is found essential for high-fidelity prediction of the propensity for stress-driven shear transformations. This novel structure representation, when combined with convolutional neural network (CNN), a powerful deep learning algorithm, leads to unprecedented accuracy for identifying atoms with high propensity for shear transformations (i.e., plastic susceptibility), solely from the static structure in both two- and three-dimensional model glasses. The data-driven models trained on samples at one composition and a given processing history are found transferrable to glass samples with different processing histories or at different compositions in the same alloy system. Our analysis of the new structure representation also provides valuable insight into key atomic packing features that influence the local mechanical response and its anisotropy in glasses.

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Section: Discussionmentioning

confidence: 81%

Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning

Fan

2021

Nat Commun

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“…The g q (ω) is the vibrational density of states or the frequency distribution of the quasi-localized modes, which is the key to determine the Cpquasi and resultant BP. It is well accepted that the spatial heterogeneity of elastic modulus incurs the emergence of quasi-localized modes ( 48 , 49 , 56 ). Shear modulus and BP intensity are strongly correlated ( 46 , 57 ).…”

Section: Methodsmentioning

confidence: 99%

Ultrafast extreme rejuvenation of metallic glasses by shock compression

Ding

Zaccone

et al. 2019

Sci. Adv.

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Structural rejuvenation of glasses not only provides fundamental insights into their complicated dynamics but also extends their practical applications. However, it is formidably challenging to rejuvenate a glass on very short time scales. Here, we present the first experimental evidence that a specially designed shock compression technique can rapidly rejuvenate metallic glasses to extremely high-enthalpy states within a very short time scale of about 365 ± 8 ns. By controlling the shock stress amplitude, the shock-induced rejuvenation is successfully frozen at different degrees. The underlying structural disordering is quantitatively characterized by the anomalous boson heat capacity peak of glasses. A Deborah number, defined as a competition of time scales between the net structural disordering and the applied loading, is introduced to explain the observed ultrafast rejuvenation phenomena of metallic glasses.

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“…S2 [45]. Hence, the configurationally favored structures turn out to coincide with those that are more centrosymmetric and thus more rigid [46], which gives higher rigidity to the system and a lower boson peak (lower soft modes) [46,48]. In terms of both Voronoi polyhedra and entropies, a natural link between entropy and rigidity/elasticity of glass-forming systems can thus be established.…”

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confidence: 99%

Atomistic structural mechanism for the glass transition: Entropic contribution

et al. 2020

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A popular Adam-Gibbs scenario has suggested that the excess entropy of glass and liquid over crystal dominates the dynamical arrest at the glass transition with exclusive contribution from configurational entropy over vibrational entropy. However, an intuitive structural rationale for the emergence of frozen dynamics in relation to entropy is still lacking. Here we study these issues by atomistically simulating the vibrational, configurational, as well as total entropy of a model glass former over their crystalline counterparts for the entire temperature range spanning from glass to liquid. Besides confirming the Adam-Gibbs entropy scenario, the concept of Shannon information entropy is introduced to characterize the diversity of atomic-level structures, which undergoes a striking variation across the glass transition, and explains the change found in the excess configurational entropy. Hence, the hidden structural mechanism underlying the entropic kink at the transition is revealed in terms of proliferation of certain atomic structures with a higher degree of centrosymmetry, which are more rigid and possess less nonaffine softening modes. In turn, the proliferation of these centrosymmetric (rigid) structures leads to the freezing-in of the dynamics beyond which further structural adjustements become highly unfavourable, thus explaining the kink in the configurational entropy at the transition.

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Structural Parameter of Orientational Order to Predict the Boson Vibrational Anomaly in Glasses

Cited by 51 publications

References 40 publications

Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning

Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning

Ultrafast extreme rejuvenation of metallic glasses by shock compression

Atomistic structural mechanism for the glass transition: Entropic contribution

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