Materials scientists find a world of simulation at TMS 2012

As computational techniques become increasingly important in the design and development of new materials, scientists and engineers are accessing nanoHUB tools from unexpected locations—Walt Disney World Resort, Florida, the site of TMS 2012, the annual conference of The Minerals, Metals & Materials Society held March 11-15.

Katsuyo Thornton, associate professor of materials science and engineering, University of Michigan, used the nanoHUB tool DFT Calculations with Quantum ESPRESSO in her short course, Integrated Computational Materials Education on March 11.

“nanoHUB eliminates the need for purchasing or installing software and allows the participants to use it without complications,” Thornton says. Students taking the course included faculty involved in integrating computational techniques into the undergraduate curriculum and others interested in learning the fundamentals and applications of computational thermodynamics tools.

“They appreciated the power of density functional theory, which was used to calculate the equilibrium lattice parameter and bulk modulus of Si,” Thornton noted.

Instructing with Thornton were Larry K. Aagesen, post-doctoral researcher, Department of Materials Science and Engineering, University of Michigan; Mark Asta, professor of materials science and engineering, University of California, Berkeley; and Paul Mason, president of Thermo-Calc Software Inc. The presenters based the short course on the 2011 Integrated Computational Materials Education Summer School, which will be offered again this year, June 11-22, in Ann Arbor, Michigan.

The authors of DFT Calculations with Quantum ESPRESSO are Purdue University’s Janam Jhaveri, undergraduate student; Ravi Pramod Kumar Vedula, graduate student; Benjamin P. Haley, research scientist; and Alejandro Strachan, associate professor of materials engineering.

In addition to the Quantum ESPRESSO tool, other resources were described by Strachan in his conference presentation, Online Materials Modeling and Simulation at nanoHUB.org.

Writer: Jennifer Crowell, communication specialist, Network for Computational Nanotechnology, 765-496-6541, jmcrowell@purdue.edu

2012.03.30