Granted 150K for Fusion and sent note to PI - JB On Thu, Jul 30, 2015 at 12:24 PM, [email protected] <[email protected]> wrote:

Hello,

A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee.

Applicant's name: Yinbin Miao Applicant's institution: ANL Applicant's division: NE Project Name: MD_FeCr Project title: Molecular Dynamics Simulation of Radiation-induced Microstructural Modifications in Fe-Cr Alloys Associated funding: DoE Other Systems: None Science: Fe-Cr based alloys are regarded as the most important structural materials in both current and prospective nuclear reactors, mainly due to their exceptional radiation tolerance and high-temperature properties. In the extreme conditions such as elevated temperatures and high neutron flux, materials experience a series of modifications at microstructural level. As a result, the macroscopic mechanical and thermal properties are compromised. In order to better understand the fundamentals and mechanisms of these radiation-induced microstructural modifications in Fe-Cr based alloys, Molecular dynamic simulations are proposed to be performed to investigate the defects caused by radiation at atomic level. This effort will provide important information that would guide the development of advanced Fe-Cr based alloys that can be applied for next-generation nuclear systems. Project description: In this proposed project, molecular dynamics simulation will be used to investigate the microstructural modifications induced by irradiation. LAMMPS code will be used to realize the MD simulation. The results will be compared with the experimental post-irradiation examination (PIE) data I or my group members collected or will collect in another DoE funded project. LAMMPS is based on the fundamental Newton mechanics to predict the behaviors of each atom in a system containing up to millions of atoms. The positions and velocities of all the atoms along with their interactions are captured by the code. MPI was used to enhance the parallel efficiency for LAMMPS code. The same code has been run on both LCRC clusters and the Taub cluster in University of Illinois, for similar objectives in other class of materials. For the calculation, a typical run will need around 4 to 8 nodes . This project will only involve one user. Industry partnership: Project URL: Requested allocation: 450000 Q1: 0 Q2: 0 Q3: 0 Q4: 450000 Justification: Storage requirements: Enough

The requester has used undetermined amount hours of their initial startup project.

In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see:

https://wiki.lcrc.anl.gov/wiki/Processes/Categories

Once the Allocation committee has approved the project, please go to the Project Management page to create it:

https://accounts.lcrc.anl.gov/projects.php

Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins