Computational Materials Laboratory for the ab initio study of the stability of intermetallic compounds

Abstract

The goal of the present proposal is to strenghten the computational group of the proponent through the assembling of a Computational Materials Laboratory within the Lorena School of Engineering (EEL), University of São Paulo (USP). The laboratory will be located at the Materials Engineering Department (DEMAR) and will consist of six personal computers and one medium-sized workstation, besides a few supporting peripheral hardware. Moreover, we will acquire licenses to advanced computer codes for ab initio simulation of materials, namely, the VASP and WIEN2k codes, using resources from a newly-granted CNPq/Universal project, besides open source, free-licensed codes such as Quantum Espresso and exciting. After the assembling phase, the lab will be used for the determination of the stability and properties of scientifically and technologically important intermetallic systems, aiming primarily the interests of some of the established experimental groups within the department: classes of intermetallic compounds containing niobium, titanium, iron and aluminum, important as coatings for steels and superalloys used at high temperatures by the aerospatial industry; magnetostrictive ferrous materials; and several superconducting compounds. At the end of the project, the lab will become available also for other computational groups that may nucleate within the Lorena School of Engineering, following the multiuser characteristics of the other laboratories within the department. (AU)