When 10:30 AM - 11:30 AM Oct 12, 2018
Where 1571 G.G. Brown
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Computational Discovery and Design of Structural Alloys


Daryl Chrzan
Chair, Dept. of Materials Science & Engineering, University of California, Berkeley

High throughput computing offers tremendous promise for the discovery and design of materials well suited for specific applications. As of this writing, the Materials Project at LBNL contains information on over 83,000 inorganic compounds and over 21,000 molecules.  The database includes predicted crystal structures, lattice parameters, and formation energies for the inorganic compounds. For some, the database also includes elastic and piezoelectric moduli and band structures. While the database has been instrumental in the discovery and design of interesting materials, for example Li ion battery materials, its application to discovery and design of structural alloys has been limited. The reason for this is the lack of easily computable quantities that correlate well with mechanical properties (beyond their simple elastic response).  In this talk, we will consider the discovery and design of structural alloys using quantities readily accessible to high throughput computing. In the first example, we will use elasticity theory to compute the susceptibility of dislocations to being pinned by discrete obstacles in an effort to identify alloys with the potential to deform similarly to the Ti-Nb alloys known as Gum Metals. In a second example, we demonstrate how nonlinear elasticity theory can be used to assess the potential ductility of nominally BCC and HCP structural alloys, including chemically complex alloys.

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