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Modeling of metallic glasses and crystalline porous materials


Speaker: Chris Rycroft, UC Berkeley
Location: 1147 MSB
Start time: Tue, Jan 22 2013, 3:10PM

This talk will present mathematical and computational methods to address two topics in materials modeling. The first topic will be metallic glass, a new type of alloy that has many favorable properties such as excellent wear resistance and high tensile strength, but is prone to breakage in some circumstances, depending on how it is made. The talk will describe the development of an Eulerian finite-difference framework to simulate a new physical model of metallic glass, which is able to provide an explanation of the differences in breakage strength. The second topic will be the analysis of crystalline porous materials, such as zeolites, which contain complex networks of void channels that are exploited in many industrial situations. For a given application, it is important to select a material with the optimal void topology, but this is often a difficult task, since the number of possible topologies is extremely large: thousands of materials have been already been synthesized, and databases of millions of hypothetical structures are available. The void topology can be mapped using the Voronoi tessellation, which can then be used to rapidly screen these large databases to select materials that may be the most appropriate for a given task. The numerical methods will be presented, and their use in searching for materials for carbon capture technology will be discussed.

Department Tea immediately following in the Alder Room.