Structure from glass to melt: a case study along the MgSiO$_{{3}}$–CaSiO$_{{3}}$ join using neutron and X-ray diffraction

Abstract

Glass and melt structures are inherently complex and disordered with significant changes expected to occur with temperature. In the present paper, a comparison of the structure of glasses and liquids along the MgSiO3–CaSiO3 join is carried out using neutron and X-ray diffraction (XRD). Empirical Potential Structure Refinement (EPSR) simulations were used to fit the experimental data. The average coordination number (CN) and site distribution is obtained for Mg and Ca showing distinct sites between the two cations and higher coordinated sites in the liquids. The major glass to melt modifications is observed at the scale of intermediate range order (IRO) by rearrangement of the (Ca,Mg)–Si and (Ca,Mg)–(Ca,Mg) connections. The structural evolution with temperature, especially concerning the cationic environments, illustrates the differences between glass and melt organization. These changes highlight the important contribution of cations to thermodynamical properties, diffusion and glass forming ability.

Keywords

• Glass
• Structure
• Diffraction
• Modelling
• Coordination
• Topology