Ionic dynamics in the glass-forming liquidCa0.4K0.6(NO3)1.4:A molecular dynamics study with a polarizable model

In this present study, molecular dynamics (MD) simulation has been performed to investigate the influence of applied hydrostatic compressive and tensile pressure on glass forming process of Ni62Nb38 bimetallic glass using embedded atom method (EAM). During fast cooling (~10 K ps-1), tensile and compressive pressure has been applied having 0.001 GPa,0.01 GPa and 0.1 GPa magnitude. The glass transition temperature (Tg) for each pressurized (Tensile and Compressive nature) cooling case has been calculated and Tg is found to be dependent on both magnitude and nature of the pressure applied during cooling process.Voronoi cluster analysis has also been carried out to identify the structural evaluation during hydrostatically pressurised fast cooling process. In case of both hydrostatic tensile and compressive pressurised cooling processes, Tgincreases with the increase of pressure from 0.001 GPa to 0.1 GPa in magnitude.

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Revisiting the Stokes–Einstein relation for glass-forming melts

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04984c ◽

2020 ◽

Vol 22 (4) ◽

pp. 2557-2565 ◽

Cited By ~ 1

Author(s):

Qi-Long Cao ◽

Pan-Pan Wang ◽

Duo-Hui Huang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Einstein Relation ◽

Glass Forming ◽

Dynamics Simulations

Molecular dynamics simulations of Ni36Zr64, Cu65Zr35 and Ni80Al20 were carried out over a broad range of temperature (900–3000 K) to investigate the Stokes–Einstein (SE) relation for glass-forming melts.

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Conformational analysis and molecular dynamics of glass-forming aromatic thiacrown ethers

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02585b ◽

2020 ◽

Vol 22 (32) ◽

pp. 17948-17959

Author(s):

Hubert Hellwig ◽

Andrzej Nowok ◽

Jan Grzegorz Małecki ◽

Piotr Kuś ◽

Agnieszka Jędrzejowska ◽

...

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Dielectric Properties ◽

Glass Transition Temperature ◽

Conformational Analysis ◽

Ring Type ◽

Glass Forming ◽

Thiacrown Ethers

The dielectric properties, glass transition temperature and molecular dynamics of thiacrown ethers are strongly dependent on the thiacrown ring type.

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Study of the relaxational and vibrational dynamics of bioprotectant glass-forming mixtures by neutron scattering and molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.3407428 ◽

2010 ◽

Vol 132 (18) ◽

pp. 184512 ◽

Cited By ~ 25

Author(s):

S. Magazù ◽

F. Migliardo ◽

F. Affouard ◽

M. Descamps ◽

M. T. F. Telling

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Dynamics Simulation ◽

Vibrational Dynamics ◽

Glass Forming

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Evaluation of glass-forming ability of binary metallic glasses with liquidus temperature, crystallographic data from binary phase diagrams and molecular dynamics simulations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2008.07.186 ◽

2009 ◽

Vol 483 (1-2) ◽

pp. 102-106 ◽

Cited By ~ 13

Author(s):

A. Takeuchi ◽

K. Yubuta ◽

A. Makino ◽

A. Inoue

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Diagrams ◽

Metallic Glasses ◽

Liquidus Temperature ◽

Glass Forming Ability ◽

Glass Forming ◽

Binary Phase Diagrams ◽

Binary Metallic Glasses ◽

Dynamics Simulations

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Predicting the Glass-Forming-Ability of Alloys by Molecular Dynamics Simulation: A Working Example of Ti–Co Bulk Metallic Glasses

Japanese Journal of Applied Physics ◽

10.1143/jjap.48.061301 ◽

2009 ◽

Vol 48 (6) ◽

pp. 061301 ◽

Cited By ~ 6

Author(s):

Su-Wen Kao ◽

Ke-Chin Yang ◽

Shuo-Hong Wang ◽

Chi-Chuan Hwang ◽

Pee-Yew Lee ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Metallic Glasses ◽

Bulk Metallic Glasses ◽

Glass Forming Ability ◽

Dynamics Simulation ◽

Glass Forming

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Molecular dynamics of glass-forming liquids in confining geometries

Physical Chemistry Chemical Physics ◽

10.1039/a807263i ◽

1999 ◽

Vol 1 (4) ◽

pp. 519-523 ◽

Cited By ~ 15

Author(s):

Frank Rittig ◽

Andreas Huwe ◽

Gerald Fleischer ◽

Jörg Kärger ◽

Friedrich Kremer

Keyword(s):

Molecular Dynamics ◽

Glass Forming

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Separation of Diffusive Jump Motion and Trapped Motion of Atoms in a Glass Forming Process Via Molecular Dynamics Simulation

MRS Proceedings ◽

10.1557/proc-455-285 ◽

1996 ◽

Vol 455 ◽

Author(s):

J. Matsui ◽

M. Fujisaki ◽

T. Odagaki

Keyword(s):

Molecular Dynamics ◽

Md Simulation ◽

Peak Frequency ◽

Dynamics Simulation ◽

Forming Process ◽

Soft Sphere ◽

Glass Forming ◽

Two Peaks ◽

Dynamical Order ◽

Good Agreement

ABSTRACTWe have carried out the molecular dynamics (MD) simulation for a binary soft-sphere system and calculated the self part of the generalized susceptibility χs(q, ω) at various temperatures. At higher temperatures in liquid state, only one peak appears in the imaginary part of Xa, which tends to split into two peaks, the so-called α- and β- peaks, as the temperature is reduced. The temperature dependence of the peak frequency is well described by the Vogel-Fulcher law for the α- peak, and the peak frequency does not change much for the α- peak. We have also measured the trajectory volume of a tagged atom V(t), which is related to the dynamical order parameter, the “generalized capacity”, in structural glass transitions recently proposed by J. F. Douglas. These results show the transition temperature which is in good agreement with that determined by the trapping diffusion model.

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