MD-SLAG-MELT software package for simulating the nanostructure and properties of multicomponent melts

• Published in: Russian metallurgy Metally Vol. 2013; no. 8; pp. 617 - 627
• Main Authors: Voronova, L. I., Grigor’eva, M. A., Voronov, V. I., Trunov, A. S.
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01-08-2013; Springer Nature B.V
• Subjects: Chemistry and Materials Science; Computer simulation; Materials Science; Metallic Materials; Alkali Metal Atom; RUSSIAN Metallurgy; Sodium Atom; Terminal Oxygen Atom; Short Range Order
• ISSN: 0036-0295; 1555-6255; 1531-8648
• DOI: 10.1134/S0036029513080156

The possibilities of computer experiments performed with the MD-SLAG-MELT v. 10.0 information-research system (IRS) with remote access are described. The main classes of mathematical models and methods and the sets of properties obtained in computer experiments are considered. An information model is developed for an oxide melt to study multidimensional composition-temperature-property-structure relations. A nanostructural model based on generalized graph network descriptors is considered in detail. The results of simulating the structure-sensitive properties of the SiO
2
-Na
2
O system using IRS are presented.