IAS Seminar "Simulation of Complex Materials Processes and the MedeA® SoftwarePlatform"

Computer simulation of materials processes has become a widely accepted resource in academic research and in the industrial R&D process. The MedeA® software platform integrates leading computational codes such as VASP, LAMMPS and GIBBS and provides access to materials databases, model building capabilities, automated simulation and analysis tools, and graphical flowcharts enabling combination of multiple simulation codes and methods, as well as a flexible infrastructure to distribute computational tasks on distributed compute resources.

The capabilities of such an integrated simulation environment are demonstrated in context of recently conducted research projects: in stress corrosion cracking and materials fatigue, the segregation of impurities to grain boundaries in nickel and zirconium and their effect on grain boundary cohesion is investigated from first principles[1]. Temperature effects and thermal expansion are included by ab initio calculation of lattice dynamics, enabling the accurate prediction of temperature dependent diffusion coefficients in bulk materials[2], surfaces and grain boundaries[3]. Taking into account configurational complexity by means of independent site models or effective cluster interactions enables quantitative prediction of ordering phenomena, phase diagrams and precipitation processes, as demonstrated for hydride systems and alloys. Finally, as an application in electronic industries, the advanced miniaturization in microelectronic device technology and progress in quantum physical methods nowadays allow ab initio modeling of effective work functions in gate stacks approaching realistic device dimensions[3,4].

References:
1. M. Christensen, T. M. Angeliu, J. D. Ballard, J. Vollmer, R. Najafabadi, E. Wimmer, J. Nucl. Mater. 404, 121 (2010)
2. E. Wimmer, W. Wolf, J. Sticht, P. Saxe, C. B. Geller, R. Najafabadi, and G. A. Young, Phys. Rev. B 77, 134305 (2008)
3. E. Wimmer, R. Najafabadi, G. A. Young Jr., J. D. Ballard, T. M. Angeliu, J. Vollmer, J. J. Chambers, H. Niimi, J. B. Shaw, C. Freeman, M. Christensen, W. Wolf, and P. Saxe, J. Phys.: Condens. Matter 22, 384215 (2010)
4. C. L. Hinkle, R. V. Galatage, R. A. Chapman, E. M. Vogel, H. N. Alshareef, C. Freeman, E. Wimmer, H. Niimi, A. Li-Fatou, J. B. Shaw, J. J. Chambers, Appl. Phys. Lett. 96, 103502 (2010)

Anyone interested is cordially invited to participate in this seminar.