Project Description

Since the bronze age, mankind has been creating metals with desirable properties using basic metallurgical processes of alloying and “heating and beating,” thereby altering their plasticity and failure properties. It is only in the last hundred years that scientists have obtained insights into the fundamental origins of crystalline plasticity.
New lightweight structural materials are critically required to reduce energy consumption and the carbon footprint in the automotive and aerospace sectors. However, a predictive dislocation-based theory of crystalline plasticity, vital for the computational design of next-generation lightweight structural alloys, is still elusive due to the extraordinary challenges posed by the multiscale physics ranging over a vast span of interacting length scales.
Gavini’s team seeks to conduct fundamental investigations into the core energetics of dislocations in aluminum and magnesium using large-scale, real-space, finite-element-based Kohn-Sham density functional theory calculations (DFT-FE). The excellent parallel scalability and throughput performance of the numerical algorithms implemented in DFT-FE, combined with advantages of FE discretization in handling arbitrary boundary conditions, complex geometries, and systematic convergent behavior of the FE basis sets, allows the team to conduct the proposed simulations on dislocation energetics for the first time on Summit GPU nodes, which has not been possible heretofore.

Allocation History

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