Polyamorphism and the evolution of intermediate-range order in molten ZnCl2

• Published in: Journal of physics. Condensed matter Vol. 20; no. 24; pp. 244123 - 244123 (9)
• Main Authors: Sharma, Bevan K, Wilson, Mark
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Bristol IOP Publishing 18.06.2008; Institute of Physics
• Subjects: Condensed matter: structure, mechanical and thermal properties; Disordered solids; Exact sciences and technology; Other amorphous solids; Physics; Structure of associated liquids: electrolytes, molten salts, etc; Structure of liquids; Structure of solids and liquids; crystallography; Polyamorphism; Zinc chloride; Pressure effects; Pair potentials; Molecular dynamics method; Glass; Coexistence; Amorphous state; Density; Neutron diffusion; Temperature effects; Pair distribution function; Amorphous state structure; Liquid structure; Local density approximation; Melts
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/20/24/244123

The pressure- and temperature-dependent properties of molten zinc chloride are investigated by means of molecular dynamics computer simulation. The potential model used is based on a pair potential augmented with a description of the (many-body) anion polarization. The static experimental and simulated structural properties are briefly reviewed. The structural properties obtained from the simulation model are compared with those obtained from experimental investigations and trends with the change in system pressure and temperature are discussed. Preliminary studies of the pressure behaviour of the simulated glassy states show the existence of low-and high-density amorphous states (LDA and HDA). The LDA/HDA coexistence line is established and its relationship to the underlying phase diagram is discussed.