Materials Modeling

Center for Materials Process Modeling (CMPM)

The Laboratory recently established the Center for Materials Process Modeling to foster interdisciplinary, collaborative research throughout its modeling community. Located in the Center for Materials Science, the main goal of the CMPM is to enhance the connection between materials science, process modeling, transport phenomena, and operations research, creating a vertically-integrated approach to modeling. In doing so, the Center links materials science to materials engineering, to process and plant design, and to plant operations, thus spanning length scales from atoms to enterprises.

In order to foster integration between various disciplines across the Laboratory, the CMPM has been designed as a team-based organization. An executive team is responsible for directing and advising the Center as a whole. The members of the executive team represent different areas of modeling expertise and are each responsible for creating a technical team in their area of modeling expertise. Each technical team is composed of Laboratory staff members who are involved in variety of modeling and experimental activities. These members are charged with the task of integrating their skills to create new modeling and simulation capabilities for application to Laboratory and industrial problems.

Dynamic Simulation of Dislocation Microstructures

The "Unified Theory of Evolving Microstructure" project combines computational modeling at Los Alamos and at Sandia National Laboratory - NM with the goal of developing a deeper understanding of and predictive capability for microstructural evolution and its relation to macroscopic materials properties by combining materials modeling techniques to bridge from the atomistic to microstructural length scales. One of the key features of this project is the development of a new simulation method, called dislocation dynamics, in which dislocations are considered as discrete particles, the forces between them calculated, and the movement of the dislocations determined. Development of these methods is difficult and has been going on for some years at a number of different institutions. We have shown that incorrect treatment of the long-range forces leads to incorrect results and have developed efficient algorithms to calculate those forces. We are also examining, through atomistics, how dislocations interact at short range, a regime that is little understood.

The long-range focus of this program is to develop a better understanding and better predictive modeling for recrystallization. We will examine how dislocation substructures develop near boundaries and how these lead to the nucleation of strain-free grains.

Microstructural Models of Solidification

We are developing new approaches to modeling the development of solidification microstructures. The basic idea is to solve the heat-flow equations (and, eventually, fluid flow) on a continuum scale, but to use a model that incorporates nucleation of grains, their subsequent growth and eventual impingement to provide the heat response at each mesh point. We then develop detailed predictions of solidification microstructures as a function of time and position. The long-term goal is to couple this approach into a large-scale casting code being developed at the Laboratory.

Manufacturing and Aging in the Accelerated Strategic Computing Initiative

With the end of nuclear testing, the nation must depend on science to assess the status of the stockpile. The Accelerated Strategic Computing Initiative (ASCI) program is designed to increase our ability to use modeling and simulation to build stockpile confidence. ASCI is focused on accelerating the development of Tflop computational speeds for application to weapons problems, through advances in hardware as well as in application software. One part of the ASCI plan is to develop enhanced software capabilities in manufacturing and aging. We are focused on creating new, high-end, simulation packages in three areas: casting, metal forming, and materials aging. The advances in computational hardware and software developed in the ASCI program will greatly increase the fidelity and predictive capability of modeling and simulation in these areas.

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