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Review: Understanding the Properties of Amorphous Materials with High-performance Computing Methods

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Abstract

Amorphous materials have no long-range order in their atomic structure. This makes much of the formalism for the study of crystalline materials irrelevant, and so elucidating their structure and properties is challenging. The use of computational methods is a powerful complement to experimental studies, and in this paper we review the use of high-performance computing methods in the simulation of amorphous materials. Five case studies are presented to showcase the wide range of materials and computational methods available to practitioners in this field. This article is part of a discussion meeting issue 'Supercomputing simulations of advanced materials'.

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References
1.
Ainsworth R, Di Tommaso D, Christie J, de Leeuw N . Polarizable force field development and molecular dynamics study of phosphate-based glasses. J Chem Phys. 2012; 137(23):234502. DOI: 10.1063/1.4770295. View

2.
Lusvardi G, Malavasi G, Tarsitano F, Menabue L, Menziani M, Pedone A . Quantitative structure-property relationships of potentially bioactive fluoro phospho-silicate glasses. J Phys Chem B. 2009; 113(30):10331-8. DOI: 10.1021/jp809805z. View

3.
Stevensson B, Mathew R, Eden M . Assessing the phosphate distribution in bioactive phosphosilicate glasses by 31P solid-state NMR and molecular dynamics simulations. J Phys Chem B. 2014; 118(29):8863-76. DOI: 10.1021/jp504601c. View

4.
Tilocca A . Short- and medium-range structure of multicomponent bioactive glasses and melts: An assessment of the performances of shell-model and rigid-ion potentials. J Chem Phys. 2008; 129(8):084504. DOI: 10.1063/1.2972146. View

5.
Christie J, Ainsworth R, de Leeuw N . Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses. Biomaterials. 2014; 35(24):6164-71. DOI: 10.1016/j.biomaterials.2014.04.032. View