Entel, Peter; Adeagbo, Waheed A.; Zayak, Alexey T.; Gruner, Markus Ernst:

Supercomputer Based ab initio Investigations of Martensitically Transforming Alloys

In: NIC Symposium 2006 (NIC Series; Vol. 32) / Münster, Gernot; Wolf, Dietrich; Kremer, Manfred (Hrsg.)
Jülich: John von Neumann Institute for Computing (2006), S. 159-166
ISBN: 3-00-017351-X
Buchaufsatz / Kapitel / Fach: Physik
We give a short review of first-principles computational investigations carried out on the high-performance supercomputer facility JUMP at the Forschungszentrum Jülich. Within the framework of Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) we calculate force constants and phonon spectra of various Heusler alloys and Fe based Invar materials using the Vienna Ab Initio Simulation Package (VASP) and the Plane Wave Self-Consistent Field (PWSCF) method.