Comptational Design Of Functional CA-S-H and Oxide Doped Alloy Systems

ORAL

Abstract

Computer aided functional materials design accelerates the discovery of novel materials. This presentation will cover our recent research advance on the Ca-S-H system properties prediction and oxide doped high entropy alloy property simulation and experiment validation. Several recent developed computational materials design methods were utilized to the two systems physical and chemical properties prediction. A comparison of simulation results to the corresponding experiment data will be introduced.

*This research is partially supported by NSF CIMM project (OIA-15410795 and the Louisiana BoR), NSF HBCU Supplement climate change and ecosystem sustainability subproject 3, and LONI high performance computing time allocation loni mat bio7.

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Authors

  • Shizhong Yang

    • Southern University and A&M College

  • Lokeshwar Chilla

    • Southern University and A&M College

  • Shizhong Yang

    • Southern University and A&M College

  • Kuo Li

    • Southern University and A&M College
    • Southern University and A \& M College, Baton Rouge, Louisiana

  • Scott Wicker

    • Southern University and A&M College

  • Guang-Lin Zhao

    • Southern University and A&M College
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Southern University and A \& M College, Baton Rouge, Louisiana

  • Ebrahim Khosravi

    • Southern University and A&M College

  • Shuju Bai

    • Southern University and A&M College

  • Boliang Zhang

    • Department of Mechanical and Industrial Engineering, Louisiana State Univ - Baton Rouge
    • Louisiana State University

  • Shengmin Guo

    • Department of Mechanical and Industrial Engineering, Louisiana State Univ - Baton Rouge
    • Louisiana State University
    • Department of Mechanical and Industrial Engineering, Louisiana State University, Baton Rouge, LA 70803