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Author Morten M Smedskjaer

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Fracture toughness of a metal-organic framework glass.

Theany To, Søren S Sørensen, Malwina Stepniewska, Ang Qiao, Lars R Jensen, Mathieu Bauchy, Yuanzheng Yue, Morten M Smedskjaer,

Metal-organic framework glasses feature unique thermal, structural, and chemical properties compared to traditional metallic, organic, and oxide glasses. So far, there is a lack of knowledge of their mechanical properties, especially toughness and strength, owing to the challenge in preparing large bulk glass samples for mechanical testing. However, a recently ... Read more >>

Nat Commun (Nature communications)
[2020, 11(1):2593]

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Structure Dependence of Poisson's Ratio in Cesium Silicate and Borate Glasses.

Martin B Østergaard, Mikkel S Bødker, Morten M Smedskjaer,

In glass materials, Poisson's ratio (ν) has been proposed to be correlated with a variety of features, including atomic packing density (Cg), liquid fragility (m), and network connectivity. To further investigate these correlations in oxide glasses, here, we study cesium borate and cesium silicate glasses with varying modifier/former ratio given ... Read more >>

Materials (Basel) (Materials (Basel, Switzerland))
[2020, 13(12):]

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Observation of indentation-induced shear bands in a metal-organic framework glass.

Malwina Stepniewska, Kacper Januchta, Chao Zhou, Ang Qiao, Morten M Smedskjaer, Yuanzheng Yue,

Metal-organic framework (MOF) glasses are a newly emerged family of melt-quenched glasses. Recently, several intriguing features, such as ultrahigh glass-forming ability and low liquid fragility, have been discovered in a number of zeolitic imidazolate frameworks (ZIFs) that are a subset of MOFs. However, the fracture behavior of ZIF glasses has ... Read more >>

Proc. Natl. Acad. Sci. U.S.A. (Proceedings of the National Academy of Sciences of the United States of America)
[2020, 117(19):10149-10154]

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Metal-Organic Framework Glasses Possess Higher Thermal Conductivity than Their Crystalline Counterparts.

Søren S Sørensen, Martin B Østergaard, Malwina Stepniewska, Hicham Johra, Yuanzheng Yue, Morten M Smedskjaer,

The thermal conductivity (κ) of glasses is known to always be lower than that of their corresponding crystals due to the stronger phonon-phonon scattering in the former. However, it is unknown whether this relation holds for metal-organic frameworks. Here, we report our discovery of an inverse relation in κ between ... Read more >>

ACS Appl Mater Interfaces (ACS applied materials & interfaces)
[2020, 12(16):18893-18903]

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Bauchy et al. Reply.

Mathieu Bauchy, John C Mauro, Morten M Smedskjaer,

Phys. Rev. Lett. (Physical review letters)
[2020, 124(19):199602]

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On the equivalence of vapor-deposited and melt-quenched glasses.

Zhe Wang, Tao Du, N M Anoop Krishnan, Morten M Smedskjaer, Mathieu Bauchy,

Vapor deposition can yield glasses that are more stable than those obtained by the traditional melt-quenching route. However, it remains unclear whether vapor-deposited glasses are "allowable" or "forbidden," that is, if they are equivalent to glasses formed by cooling extremely slowly a liquid or if they differ in nature from ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 152(16):164504]

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Statistical Mechanical Model of Topological Fluctuations and the Intermediate Phase in Binary Phosphate Glasses.

Katelyn A Kirchner, Mikkel S Bødker, Morten M Smedskjaer, Seong H Kim, John C Mauro,

Glasses are topologically disordered materials with varying degrees of fluctuations in structure and topology. This study links statistical mechanics and topological constraint theory to quantify the degree of topological fluctuations in binary phosphate glasses. Because fluctuations are a potential mechanism enabling self-organization, we investigated the ability of phosphate glasses to ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2019, 123(35):7640-7648]

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Revisiting the Dependence of Poisson's Ratio on Liquid Fragility and Atomic Packing Density in Oxide Glasses.

Martin B Østergaard, Søren R Hansen, Kacper Januchta, Theany To, Sylwester J Rzoska, Michal Bockowski, Mathieu Bauchy, Morten M Smedskjaer,

Poisson's ratio (ν) defines a material's propensity to laterally expand upon compression, or laterally shrink upon tension for non-auxetic materials. This fundamental metric has traditionally, in some fields, been assumed to be a material-independent constant, but it is clear that it varies with composition across glasses, ceramics, metals, and polymers. ... Read more >>

Materials (Basel) (Materials (Basel, Switzerland))
[2019, 12(15):]

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Predicting the Young's Modulus of Silicate Glasses using High-Throughput Molecular Dynamics Simulations and Machine Learning.

Kai Yang, Xinyi Xu, Benjamin Yang, Brian Cook, Herbert Ramos, N M Anoop Krishnan, Morten M Smedskjaer, Christian Hoover, Mathieu Bauchy,

The application of machine learning to predict materials' properties usually requires a large number of consistent data for training. However, experimental datasets of high quality are not always available or self-consistent. Here, as an alternative route, we combine machine learning with high-throughput molecular dynamics simulations to predict the Young's modulus ... Read more >>

Sci Rep (Scientific reports)
[2019, 9(1):8739]

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Statistical Mechanical Modeling of Borate Glass Structure and Topology: Prediction of Superstructural Units and Glass Transition Temperature.

Mikkel S Bødker, John C Mauro, Randall E Youngman, Morten M Smedskjaer,

Predicting the compositional evolution of the atomic-scale structure and properties of oxide glasses is important for designing new materials for advanced applications. A statistical mechanics-based approach has recently been applied to predict the composition-structure evolution in binary phosphate glasses, while topological constraint theory (TCT) has been applied in the last ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2019, 123(5):1206-1213]

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Modifier clustering and avoidance principle in borosilicate glasses: A molecular dynamics study.

Mengyi Wang, Morten M Smedskjaer, John C Mauro, Mathieu Bauchy,

Oxide glasses are typically described as having a random, disordered skeleton of network-forming polyhedra that are depolymerized by network-modifying cations. However, the existence of local heterogeneity or clustering within the network-forming and network-modifying species remains unclear. Here, based on molecular dynamics simulations, we investigate the atomic structure of a series ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2019, 150(4):044502]

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Predicting Q-Speciation in Binary Phosphate Glasses Using Statistical Mechanics.

Mikkel S Bødker, John C Mauro, Sushmit Goyal, Randall E Youngman, Morten M Smedskjaer,

Predicting the compositional evolution of the atomic-scale structure of oxide glasses is important for developing quantitative composition-property models. In binary phosphate glasses, the addition of network modifiers generally leads to depolymerization of the networks as described by the Q-speciation, where Q n denotes PO4 tetrahedra with n number (between 0 ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2018, 122(30):7609-7615]

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Nano-phase separation and structural ordering in silica-rich mixed network former glasses.

Hao Liu, Randall E Youngman, Saurabh Kapoor, Lars R Jensen, Morten M Smedskjaer, Yuanzheng Yue,

We investigate the structure, phase separation, glass transition, and crystallization in a mixed network former glass series, i.e., B2O3-Al2O3-SiO2-P2O5 glasses with varying SiO2/B2O3 molar ratio. All the studied glasses exhibit two separate glassy phases: droplet phase (G1) with the size of 50-100 nm and matrix phase (G2), corresponding to a ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2018, 20(23):15707-15717]

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Structural Compromise between High Hardness and Crack Resistance in Aluminoborate Glasses.

Kristine F Frederiksen, Kacper Januchta, Nerea Mascaraque, Randall E Youngman, Mathieu Bauchy, Sylwester J Rzoska, Michal Bockowski, Morten M Smedskjaer,

Alkali aluminoborate glasses have recently been shown to exhibit a high threshold for indentation cracking compared to other bulk oxide glasses. However, to enable the use of these materials in engineering applications, there is a need to improve their hardness by tuning the chemical composition. In this study, we substitute ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2018, 122(23):6287-6295]

Cited: 2 times

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The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface.

Yingtian Yu, N M Anoop Krishnan, Morten M Smedskjaer, Gaurav Sant, Mathieu Bauchy,

The surface reactivity and hydrophilicity of silicate materials are key properties for various industrial applications. However, the structural origin of their affinity for water remains unclear. Here, based on reactive molecular dynamics simulations of a series of artificial glassy silica surfaces annealed at various temperatures and subsequently exposed to water, ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 148(7):074503]

Cited: 1 time

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Dissolution Kinetics of Hot Compressed Oxide Glasses.

Nerea Mascaraque, Mathieu Bauchy, José Luis G Fierro, Sylwester J Rzoska, Michal Bockowski, Morten M Smedskjaer,

The chemical durability of oxide glasses is an important property for a wide range of applications and can in some cases be tuned through composition optimization. However, these possibilities are relatively limited because around 3/5 of the atoms in most oxide glasses are oxygens. An alternative approach involves post-treatment of ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2017, 121(38):9063-9072]

Cited: 1 time

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Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments.

Xin Li, Weiying Song, Kai Yang, N M Anoop Krishnan, Bu Wang, Morten M Smedskjaer, John C Mauro, Gaurav Sant, Magdalena Balonis, Mathieu Bauchy,

Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging to compare results from MD simulations to experimental results for glasses cooled on typical laboratory ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2017, 147(7):074501]

Cited: 5 times

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Thermometer Effect: Origin of the Mixed Alkali Effect in Glass Relaxation.

Yingtian Yu, Mengyi Wang, Morten M Smedskjaer, John C Mauro, Gaurav Sant, Mathieu Bauchy,

Despite the dramatic increase of viscosity as temperature decreases, some glasses are known to feature room-temperature relaxation. However, the structural origin of this phenomenon-known as the "thermometer effect"-remains unclear. Here, based on accelerated molecular dynamics simulations of alkali silicate glasses, we show that both enthalpy and volume follow stretched exponential ... Read more >>

Phys. Rev. Lett. (Physical review letters)
[2017, 119(9):095501]

Cited: 3 times

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Accessing Forbidden Glass Regimes through High-Pressure Sub-Tg Annealing.

Mouritz N Svenson, John C Mauro, Sylwester J Rzoska, Michal Bockowski, Morten M Smedskjaer,

Density and hardness of glasses are known to increase upon both compression at the glass transition temperature (Tg) and ambient pressure sub-Tg annealing. However, a serial combination of the two methods does not result in higher density and hardness, since the effect of compression is countered by subsequent annealing and ... Read more >>

Sci Rep (Scientific reports)
[2017, 7:46631]

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Correlating the Network Topology of Oxide Glasses with their Chemical Durability.

Nerea Mascaraque, Mathieu Bauchy, Morten M Smedskjaer,

Glasses gradually dissolve and corrode when they are exposed to aqueous solutions, and for many applications it is necessary to understand and predict the kinetics of the glass dissolution. Despite the recent progress in understanding the impact of chemical composition on the dissolution rate, a detailed understanding of the structural ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2017, 121(5):1139-1147]

Cited: 1 time

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Linking Equilibrium and Nonequilibrium Dynamics in Glass-Forming Systems.

Xiaoju Guo, Morten M Smedskjaer, John C Mauro,

Understanding nonequilibrium glassy dynamics is of great scientific and technological importance. However, prediction of the temperature, thermal history, and composition dependence of nonequilibrium viscosity is challenging due to the noncrystalline and nonergodic nature of the glassy state. Here, we show that the nonequilibrium glassy dynamics are intimately connected with the ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2016, 120(12):3226-3231]

Cited: 3 times

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Volume and structural relaxation in compressed sodium borate glass.

Mouritz N Svenson, Randall E Youngman, Yuanzheng Yue, Sylwester J Rzoska, Michal Bockowski, Lars R Jensen, Morten M Smedskjaer,

The structure and properties of glass can be modified through compression near the glass transition temperature (Tg), and such modified structure and properties can be maintained at ambient temperature and pressure. However, once the compressed glass undergoes annealing near Tg at ambient pressure, the modified structure and properties will relax. ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2016, 18(43):29879-29891]

Cited: 2 times

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A medium range order structural connection to the configurational heat capacity of borate-silicate mixed glasses.

Hao Liu, Morten M Smedskjaer, Haizheng Tao, Lars R Jensen, Xiujian Zhao, Yuanzheng Yue,

It has been reported that the configurational heat capacity (C(p,conf)) first increases and then becomes saturated with increasing B2O3/SiO2 ratio in borate-silicate mixed glasses. Through Raman spectroscopy measurements, we have, in this work, found an implication for the intermediate range order (IRO) structural connection to the composition dependence of the ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2016, 18(16):10887-10895]

Cited: 1 time

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Hardness of oxynitride glasses: topological origin.

Georgiana L Paraschiv, Sinue Gomez, John C Mauro, Lothar Wondraczek, Yuanzheng Yue, Morten M Smedskjaer,

Oxynitride glasses are mixed-anion systems, in which the 2-fold coordinated oxygen atoms have been partially substituted by 3-fold coordinated nitrogen atoms. This so-called nitridation process introduces additional bonds and thereby constrains and compacts the glass network and consequently alters the glass hardness. To explore how and why hardness varies with ... Read more >>

J Phys Chem B (The journal of physical chemistry. B)
[2015, 119(10):4109-4115]

Cited: 1 time

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Unique effects of thermal and pressure histories on glass hardness: Structural and topological origin.

Morten M Smedskjaer, Mathieu Bauchy, John C Mauro, Sylwester J Rzoska, Michal Bockowski,

The properties of glass are determined not only by temperature, pressure, and composition, but also by their complete thermal and pressure histories. Here, we show that glasses of identical composition produced through thermal annealing and through quenching from elevated pressure can result in samples with identical density and mean interatomic ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2015, 143(16):164505]

Cited: 6 times

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