Michael Glazoff

Idaho National Laboratory

Advanced Process and Decision Systems

Computational Materials Science is used more and more extensively because of the confluence of several factors:

(a) growing and readily available HPC clusters; (b) development and maturation of theoretical concepts (DFT);

(c) dramatic reduction in experimentation required for discovering new materials

We will consider the following topics:

Self-consistent evaluation of phase equilibria and thermodynamic properties of materials (ThermoCalc); | |

Diffusion modeling - a case study of diffusion welding modeling using DICTRA | |

Development of corrosion resistant thermo-mechanical treatment for nuclear fuel elements at Advanced test Reaction in INL using such tools as PRISMA and JMatPro; | |

Microstructure evolution modeling using MICRESS (a case study of dendritic solidification) | |

Atomistic modeling and atomic and electronic structure of matter using DFT | |

Mechanics of finite deformations modeling using ABAQUS and plasticity research (case study - hcp materials) | |

Artificial neuron networks and deep data mining as an instrument of material characterization and discovery |

Finally we will draw some conclusions and discuss future developments.