Glass Science in the United States: Current Status and Future Directions

Mauro, John C.; Philip, Charles S.; Vaughn, Daniel J.; Pambianchi, Michael S.

doi:10.1111/ijag.12058

Cited by 139 publications

(116 citation statements)

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“…It is one of the major advantages of glass materials to maintain glass formability in large composition range [9]. The capability to fine-tune thermal-mechanical and other properties, to optimize processing condition, and address cost and environmental friendliness considerations by varying the glass compositions are also important in practical glass applications.…”

Section: Introductionmentioning

confidence: 99%

Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses

2015

Springer Series in Materials Science

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Despite tremendous progresses made in the past few decades in molecular dynamics simulations of glass and related materials, there exist a number of challenges in MD simulations of multicomponent glasses. This chapter summarizes the progresses in this field and present the challenges that include the reliable and transferable empirical potentials, cooling rate, system size and concentration effect on the simulated glass structures, and the validating structures of multicomponent oxide systems. Several practical examples on multicomponent and technologically important glass systems using classical MD simulations are also given to highlight the capabilities and challenges. IntroductionSince its first application on silica glasses about four decades ago [1-3], molecular dynamics (MD) simulations have become an effective and almost indispensable method in studying the atomic structure and structure-property relationships in glass materials. Glass structure lacks long-range order and defies any single experimental method in structural determination, in contrast to crystalline materials where diffraction method can usually uniquely determine the atomic structures. The structure of glasses is also not random or featureless but, on the contrary, there exist plenty of short-and medium-range structure characteristics that play critical roles on the behaviors and properties of glasses. Determining these glass structure characteristics still poses as a significant challenge in modern characterizations methods and remains a frontier of physical science, although significant progresses in methods such as high energy X-ray and neutron diffraction [4], solid state NMR [5], EXAFS [6], and more recently atom tomography [7]. Atomistic simulations, especially MD based methods, have been playing a more and more important role in investigating

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Section: Introductionmentioning

confidence: 99%

Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses

2015

Springer Series in Materials Science

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“…Indeed, by capturing the chemical details of glasses that are relevant to macroscopic properties while filtering out those that are not, rigidity theory [13][14][15] has been used to predict the composition dependence of hardness, H, which characterizes resistance to permanent deformations under a load. Hence, topological constraint theory is a promising tool for designing stronger materials, which has recently been identified as a "grand challenge" for the future [16][17][18]. Topological constraint theory has also been applied to studying the folding of proteins [19,20].…”

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confidence: 99%

Rigidity Transition in Materials: Hardness is Driven by Weak Atomic Constraints

et al. 2015

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Understanding the composition dependence of the hardness in materials is of primary importance for infrastructures and handled devices. Stimulated by the need for stronger protective screens, topological constraint theory has recently been used to predict the hardness in glasses. Herein, we report that the concept of rigidity transition can be extended to a broader range of materials than just glass. We show that hardness depends linearly on the number of angular constraints, which, compared to radial interactions, constitute the weaker ones acting between the atoms. This leads to a predictive model for hardness, generally applicable to any crystalline or glassy material. DOI: 10.1103/PhysRevLett.114.125502 PACS numbers: 62.20.Qp, 31.15.xv, 61.43.−j Rigidity theory [1-4], or topological constraint theory, is a powerful tool for capturing the atomic topology of glasses by reducing their network to mechanical trusses [5]. Following this mechanical analogy, a glass can be flexible, stressed-rigid, or isostatic, if the number of constraints per atom n c , comprising radial bond stretching (BS) and angular bond bending (BB), is lower, higher, or equal to three, the number of degrees of freedom per atom, respectively. Flexible networks show internal degrees of freedom, the floppy modes [6], which allow for local deformations; whereas stressed-rigid ones are completely locked by their high connectivity. In between, by being rigid but free of eigenstress [7], compositions exhibiting an isostatic behavior show some remarkable properties, such as a space-filling tendency [8], very weak aging [9], and anomalous behaviors, such as maximal fracture toughness [10].One of the major successes of this approach is the design of the Gorilla© Glass 3 by Corning©, which was created by atomic-scale modeling before anything had been melted in the lab [11,12]. Indeed, by capturing the chemical details of glasses that are relevant to macroscopic properties while filtering out those that are not, rigidity theory [13][14][15] has been used to predict the composition dependence of hardness, H, which characterizes resistance to permanent deformations under a load. Hence, topological constraint theory is a promising tool for designing stronger materials, which has recently been identified as a "grand challenge" for the future [16][17][18]. Topological constraint theory has also been applied to studying the folding of proteins [19,20]. However, it is still unknown whether it could be applied to a larger range of materials and, consequently, used to predict mechanical properties like hardness from the mere knowledge of composition.Recently, relying on molecular dynamics (MD) simulations, we showed that rigidity concepts could be applied to calcium-silicate-hydrate, ðCaOÞ x ðSiO 2 Þ 1−x−y ðH 2 OÞ y , or C-S-H, the binding phase of concrete [21]. From a topological point of view, C-S-H is a complex material as (1) it contains several chemical components, (2) its structure is anisotropic, inhomogeneous, and partially crystalline [22][23][24][...

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“…Silica-based glasses (silicates being the most studied of all glass networks) [14] have shown constant Sr release profiles, however, none yet provide for completely resorbable characteristics in a fashion consistent with that required for clinical efficacy [12]. While there is a considerable literature related to Sr releasing glasses, limited evidence exists where they provide for; (i) linear release of TMIs and, (ii) linear release of TMIs from fully resorbable materials.…”

Section: Introductionmentioning

confidence: 99%