Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics

Literature Information

Publication Date 2017-07-04
DOI 10.1039/C7CP03397D
Impact Factor 3.676
Authors

M. Malki, A. Hasnaoui, M. Badawi, S. Ouaskit, S. Lebègue, Y. Vaills


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Abstract

We study calcium silicate glass of composition (CaO)X(SiO2)(1āˆ’X), where X = 40–70 mol%, by means of molecular dynamics for different cooling rates between 1011–1013 K sāˆ’1. The thermodynamic and kinetic properties of calcium silicate materials are determined, discussed, and correlated to local structures at short and intermediate range orders and to the potential energies of the oxygen atoms. We show that the amount of non-bridging oxygens and the appearance of free oxygens are related to the increase of the glass transition temperature for an increasing CaO content. Our results are analyzed and discussed in connection with the available experimental data.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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