Ab initio molecular dynamics study of the local atomic structures in monatomic metallic liquid and glass

Zhang, J.C.; Chen, C.; Pei, Qing‐Xiang; Wan, Qiang; Zhang, W.X.; Zhang, Sha

doi:10.1016/j.matdes.2015.04.002

Cited by 54 publications

(11 citation statements)

References 35 publications

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“…Figure 4 shows the fractions of the ten most populous types of polyhedra with the Voronoi index n 3 , n 4 , n 5 , n 6 at T = 300 K, 200 K, and 80 K. The 0, 1, 10, 2 type of polyhedron is the most populous at all three temperatures, although its fraction at T = 300 K is not much different from that of other polyhedra. It is an icosahedral-like cluster and is frequently observed in metallic glasses [22,[27][28][29][30][31][32][33]. The full icosahedron 0, 0, 12, 0 was also observed; however, the fraction was smaller than that of 0, 1, 10, 2 .…”

Section: Resultsmentioning

confidence: 89%

Icosahedral order in liquid and glassy phases of cyclohexane

Mizuguchi¹,

Tatsumi²,

Fujiwara³

2020

Preprint

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We performed all-atom molecular dynamics simulations for bulk cyclohexane and analysed the short-and medium-range structures in supercooled and glassy states by using the Voronoi tessellation technique. From the analyses of both the potential energy of the system and the radial distribution function of molecules, cyclohexane was found to be vitrified as the temperature decreased. Furthermore, the icosahedral-like structures are dominant at all temperatures and grow in a supercooled liquid, whereas the face-centred cubic structures do not grow when the temperature decreases. It was also ascertained that the icosahedral-like structure is more dominant than the full-icosahedral one. The network of the distorted icosahedron spreads throughout the system at low temperatures. Our simulation demonstrates the stability of the icosahedral structure even in a non-spherical molecule such as cyclohexane.

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Section: Resultsmentioning

confidence: 89%

Icosahedral order in liquid and glassy phases of cyclohexane

Mizuguchi¹,

Tatsumi²,

Fujiwara³

2020

Preprint

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“…Figure 2 displays the probability distribution of S i for the Cu atoms (red line), Zr atoms (blue line), and all atoms (black line), respectively. It is intuitive that S i is distributed over a very broad range, indicating a strong structural heterogeneity (Zhang et al, 2015) as commonly demonstrated by other structural predictors. This also resembles the frequently reported nonhomogeneous distribution of the short-or long-time dynamic properties in metallic glasses (Tanaka et al, 2010;Tong and Tanaka, 2018;Wang et al, 2018).…”

Section: Feature Of Ergodic Shannon Entropymentioning

confidence: 76%

Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials

Yang

Wang

2022

Front. Mater.

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Identification of flexible local environments from a disordered medium has been a long-standing challenge. Here, we introduce a time-relevant structural Shannon entropy as a unique feature of the atomic-scale environment in glass, which is based on a metric of the time-invariant, or ergodic, and Voronoi structural diversity that an atom experiences during a sufficiently long-time thermal fluctuation. This new concept of time-relevant Shannon entropy simultaneously integrates the static topology and the vibrational feature such that it potentially probes all the possible configurational space in a sub-basin of the local potential energy landscape. This structural representation is not only capable of predicting the energy barrier of an elementary structural excitation but also demonstrates a robust correlation with the boson peak in metallic glasses, although the physical entity is defined from a purely structural aspect. The proposition, therefore, represents a successful demonstration of the physics-informed structure–property relationship in amorphous materials.

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“…RDF (g(r)) is actually the probability of finding a neighbor atom at a distance r away from a central atom, which is expressed by following relation [53] …”

Section: Accepted Manuscriptmentioning

confidence: 99%