NCSI: Performing Computational Study of High Entropy Alloys

Status	Completed
Mentor Name	Yang Wang
Mentor's XSEDE Affiliation	Research scientist
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Performing Computational Study of High Entropy Alloys
Summary	In this project, the student will help improving the parallel performance of KKR-CPA method on supercomputers and apply the method to the computational study of high entropy alloys. The student will also explore the data analytics tools (e.g., Materials Project, AFLOW, OQMD) for the study of high entropy alloys, and compare the results from different computational approaches.
Job Description	Korringa-Kohn-Rostoker (KKR) electronic structure calculation method combined with coherent potential approximation (CPA) is a quantum mechanical tool for the ab initio investigation of random alloys. In this project, the student will help improving the parallel performance of a KKR-CPA package on supercomputers and apply the method to computational study of high entropy alloys, a solid solution consisting of five or more metallic elements. In addition to using the KKR-CPA method, the student will also explore the use of data analytics tools, e.g., Materials Project, AFLOW, OQMD, etc, as an alternative computational approach to random alloys, and apply these tools to the study of high entropy alloys. The student is required to be familiar with Linux and have programming skills in using C/C++ or FORTRAN.
Computational Resources	Bridges
Contribution to Community
Position Type	Apprentice
Training Plan	The student will learn to write simple FORTRAN program with MPI for message passing. He/she will also learn to use BLAS/LAPACK libraries for linear algebra applications.
Student Prerequisites/Conditions/Qualifications	A candidate majoring in physics, chemistry, or materials science/engineering is preferred.
Duration	Summer
Start Date	06/04/2018
End Date	08/17/2018