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Computational Material Science and High Performance Computing Research

1. Novel Nano Thermal Barrier Coatings (NASA)

Thermal barrier coatings (TBCs) are used in the hot section of rocket engines and jet engines to safeguard the engines under extreme working temperature, ~ 1600ºC. In this project, Southern researcher, Dr. Yang and group members are doing computer simulation on Ta doped YSZ and collaborating with Dr. Mensah, Diwan, Guo, Wahab, and Acharya.

2. Oxidation of Cr Based Alloy, Design TBC for Nb-based Alloy, and novel ODS Development (DOE)

Cr based alloy has potential application on high temperation engine. Ab Initio MD potential and simulation on the Cr based alloy will be performed at SU, the experimental validation will be performed at LSU ME TBC lab. The novel design method and TBCs are being developped for higher temperature Nb-based alloy turbine application. Also we have recently started ODS development and validation through both simulation and experimental validation.

3. Nitrogen Doped CNT for PEMFC Application (LONI/LASiGMA/NSF)

The recent found non-precious-metal catalyst of N doped CNT has potential application on the PEMFC to greatly lower the fuel cell price. We will perform MD and NEB method on the ORR reaction to understand the reaction mechanism.

4. The gK and gB/gH-gL Protein-Protein and Protein/Membrane Interaction (LBRN/NIH and LONI)

Understanding the interaction and structures of gK and gB/gH-gL could greatly facilitate predicting functional domains of each protein that may be involved in multiple functions through the virus lifecycle. In this project, the graduate students and Dr. Yang are colaborating with Dr. G. Kousoulas group at LSU School of Veterinary Medicine, using related computational tools to predict the gK and gB/gH-gL protein-protein and protein/Membrane Interactions.

5. CRON Project (NSF)

This project is supported by NSF MRI program to setup and test a cyberinfrastructure of reconfigurable optical networking environment (CRON) testbed, and integrate it into PrtotoGENI control framework which is one of cluster projects under the GENI project by collaborating with Dr. Park at LSU Computer Science/CCT. SU user will connect to the LSU's computing testbeda through a virtual high speed optical networking. The CRON can provide four 10Gbps optical paths emulated with hardwares, four 5Gbps optical paths emulated by softwares simultaneously.

6. NSAM-ML project (DOE-NNSA)

This project is supported by DOE-NNSA program: the NSAM-ML Consortium: Nuclear Security, Advanced Manufacturing Enhanced by Machine Learning. Southern University and A&M College-Baton Rouge (SUBR) team will be subcontracted to North Carolina Central University, along with New Mexico State University and California State University-Dominguez Hills, to collaborate with National Labs to form a research and training consortium. In the SUBR research and training project, we will use machine learning (ML) and artificial intelligent (AI) methods to design and verify high performance materials for nuclear applications. Our targeted component is high temperature highly castable (ductile), radiation resistant materials under ion irradiation, high temperature, and dynamic mechanical loading. We will take the widely applied industry application integrated computational materials engineering (ICME) computation framework (ab initio density functional theory (DFT), molecular dynamics (MD) simulation, and phase prediction) plus our team's unique mechanical dislocation dynamics computer prediction and experiment verification on high temperature dynamically loaded mechanical (press and shear) properties.

7. DOE Other Projects

We have been support by DOE on the following other projects: high temperature refractory alloy design, ODS of multicomponent high temperature refractory alloys.

8. DoD Current Project

On high pressure and high temperature multicomponent alloy design and experiment validation using synchrotron XRD at ALS BL 12.2.2.

9. NSF CIMM/LA BoR Current Project

The CIMM is supported by both NSF and LA BoR covering five years with a total $24M state wide project. Our SU team mainly concentrates on computation design demonstration and experiment validation. The details can be accessed at: .

10. NSF LAMDA project

The National Science Foundation (NSF) awards Louisiana with a five-year, $20 million grant to form the Louisiana Materials Design Alliance (LAMDA), transforming research and education in manufacturing and materials. Our SU team mainly concentrates on computation design demonstration and experiment validation.