Influence of interatomic potential and simulation procedures on the structures and properties of sodium aluminosilicate glasses from molecular dynamics simulations

Jayani Kalahe,Yohei Onodera,Yasuyuki Takimoto,Hiroyuki Hijiya,Madoka Ono,Katsuaki Miyatani,Shinji Kohara,Shingo Urata,Jincheng Du

Journal of Non-Crystalline Solids（2022）

Cited 5|Views9

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Abstract

•Effect of cooling rate and system size on the structural features of Na2O-Al2O3-SiO2 glass examined with MD simulations using two types of potentials.•Neutron and X-ray diffraction of the glass were measured and used to validate the models generated from MD.•In addition to regular NVT and NPT cooling, the QSQ method for glass formation with the two potential were investigated.•Protocols for simulations of glass structures with various parameters from potential to simulation procedures were recommended based on the results.

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Key words

Molecular dynamics simulations,Aluminosilicate glass,Glass structure,Neutron diffraction,X-ray diffraction,Cooling rate effect,System size effect

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