Berlin 2015 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 31: Liquid and Amorphous Metals IV: Structure and Electronic Properties of Glasses
MM 31.1: Vortrag
Mittwoch, 18. März 2015, 10:15–10:30, H 0107
Computer simulations of glasses: the potential energy landscape — •Zamaan Raza, Björn Alling, and Igor Abrikosov — Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping 581 83 SWEDEN
Interest in amorphous materials and glasses is increasing with the advent of physical vapour deposition techniques that are capable of creating ultrastable metallic glasses with properties that can only otherwise be be achieved by aging a glass formed from a supercooled liquid by thousands of years. However, our understanding of the microscopic structure of glasses is poor, and our ability to model them using ab initio techniques is limited. We discuss the potential energy landscape paradigm to account for the phenomenology of structural glasses, and the way in which it can be applied in simulations and the interpretation of their results. Our aims include determining a parameter that describes glass-forming ability from first principles, and developing methods for generating high quality structural models of glasses and amorphous solids.
We consider amorphous boron carbide as an example. With a worldwide shortage of 3He, an affordable neutron detecting material is required for projects such as the European Spallation Source (ESS). In spite of its unique properties, including a high neutron-capture cross section, self healing and high mechanical strength, its structure is still poorly understood; for example, it is unknown whether it has an intrinsic length scale.