MRI: Acquisition of a High Performance Beowulf Cluster Computer for Materials Modeling

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This proposal requests funds for a medium- sized parallel cluster computer to investigatevarious computationally intensive problems arising in materials science and mechanics. Aparticular problem of interest is the computation of the mesoscale dynamics of systems ofdislocations, and their relation to continuum plastic deformation. Another problem that is thefocus of current work is the estimation of local elastic properties using mean square displacementdata from a large parallel molecular dynamics code. Other ongoing efforts that will benefit fromthis facility are the simulation of solute diffusion to a crack tip using kinetic Monte Carlotechniques and the effect of dopants upon the creep resistance of high strength ceramics.Computational materials modeling at Lehigh University is an interdisciplinary enterpriseinvolving researchers in several allied departments. Much of the ongoing work is focused onobtaining a better understanding of how various structural features affect the mechanicalproperties of materials over a wide range of length and time scales. Indeed, research projectsongoing at Lehigh have begun to produce significant advances, for example, in ourunderstanding of the high-temperature creep behavior of ceramic oxides, in the development ofconstitutive relations for plasticity that link the mesoscale and the continuum, in thequantification of local stresses and elastic constants, and in the description of fracture behavior inmaterials with segregating impurities. This proposal requests funds to acquire a relatively largeBeowulf computing cluster that will enable us to make significant leaps in our research programin computational materials modeling