Contribution to a conference proceedings/Contribution to a book

FZJ-2018-02941

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Structure of Liquid and Glassy Oxides and Silicates up to Extreme Conditions

Jahn, S. (Corresponding author) ; Stefanski, J. ; Prescher, C.

2018
Forschungszentrum Jülich GmbH, Zentralbibliothek Jülich

Please use a persistent id in citations: http://hdl.handle.net/2128/18518

Abstract: Melts and glasses are important geological and technological materials. Knowledge of their structure is the key to understand their physical and thermodynamic properties from an atomic-scale perspective. However, the development of structure models for melts and glasses is still challenging due to the complex dependence on pressure, temperature and chemical composition. Combined experimental and computational investigations are a promising approach to achieve progress in this field. Here, we present results of some recent molecular modelling studies of complex oxide and silicate melts and glasses. The first example is concerned with the structural origin of the glass-forming ability of calcium aluminate melts. Next, we discuss the structural evolution of SiO$_2$ glass up to very high pressures. Finally, a computational method to predict trace element partitioning between two immiscible melts is critically assessed. All of these computational studies are motivated by experiments and require high performance computing resources.

---

Contributing Institute(s):

1. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Appears in the scientific report 2018

---

Database coverage:

---