This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational research and education seeking to exploit a recent convergence of developments in theoretical methods and algorithms to study atomic scale processes important to the mechanical properties of intermetallic alloys. Intermetallic alloys are useful as structural materials in high temperature environments, and are of fundamental scientific interest in part for their rich phase structure and deformation mechanisms. This proposal will study the fundamental atomic scale processes that govern the usefulness of these materials.
The PI aims to develop computational tools that are predictive in an area where experimental results are complicated and often difficult to interpret, deformation in intermetallic alloys. Slip in intermetallics occurs primarily by the motion of dislocations, the basic units of slip in a lattice. It is well known that the motion of dislocations is affected by diffusion in these ordered lattices. In particular, a number of interesting and unexpected processes have recently been discovered which involve the interaction of diffusing vacancies with dislocations. To understand these complex reactions requires detailed atomistic simulations. New developments in the area of computational materials make this problem approachable in ways that were not possible before. Traditional molecular dynamics follows the motion of atoms on a time-scale of the natural lattice vibrations in the solid. Diffusive hops occur rarely on that time-scale. Several new techniques have been developed to deal with such rare events. These accelerated molecular dynamics techniques will be used to study the mechanisms of the diffusive processes near dislocations. These methods are very well suited for implementation on parallel Beowulf clusters of commodity computers as proposed here.
Computational tools are having impact on the design and use of materials through industry and national labs. The introduction of physically based modelling into engineering environments enhances the confidence and efficiency with which new materials and processes can be developed. This award supports the training of graduate students in this area and in advanced scientific computing. Codes developed under this program will be made available to the broader community and integrated into the curriculum of a new computational materials science course. %%% This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports computational research and education seeking to exploit a recent convergence of developments in theoretical methods and algorithms to study atomic scale processes important to the mechanical properties of intermetallic alloys. Intermetallic alloys are useful as structural materials in high temperature environments, and are of fundamental scientific interest in part for their rich phase structure and deformation mechanisms. This proposal will study the fundamental atomic scale processes that govern the usefulness of these materials.
The PI aims to develop computational tools that are predictive in an area where experimental results are complicated and often difficult to interpret, deformation in intermetallic alloys. Slip in intermetallics occurs primarily by the motion of dislocations, the basic units of slip in a lattice. It is well known that the motion of dislocations is affected by diffusion in these ordered lattices. In particular, a number of interesting and unexpected processes have recently been discovered which involve the interaction of diffusing vacancies with dislocations. To understand these complex reactions requires detailed atomistic simulations. New developments in the area of computational materials make this problem approachable in ways that were not possible before. Traditional molecular dynamics follows the motion of atoms on a time-scale of the natural lattice vibrations in the solid. Diffusive hops occur rarely on that time-scale. Several new techniques have been developed to deal with such rare events. These accelerated molecular dynamics techniques will be used to study the mechanisms of the diffusive processes near dislocations. These methods are very well suited for implementation on parallel Beowulf clusters of commodity computers as proposed here.
Computational tools are having impact on the design and use of materials through industry and national labs. The introduction of physically based modelling into engineering environments enhances the confidence and efficiency with which new materials and processes can be developed. This award supports the training of graduate students in this area and in advanced scientific computing. Codes developed under this program will be made available to the broader community and integrated into the curriculum of a new computational materials science course. ***
