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XSEDE Resources Used for High Tech Materials Science Study

Supercomputing helps advance zirconia research for future applications

By Kim Bruch, San Diego Supercomputer Center (SDSC)

The findings of this work provided significant insight into the behavior of twin boundaries and pre-existing defects in shape memory ceramics. These simulations illustrate the following: (a) Stress-strain relations of four-, five- and seven-twin boundaries (TB) YSTZ nanopillars. The elastic, strain-hardening, and strain softening/hardening regions of four- and five-TB pillars are denoted by shadows with different colors. For seven-TB pillar, these regions shift about 1% strain to the right. Snapshots in (b–n) correspond to the strain points b – n in (a). Atoms in (b–n) are colored by coordination number (CN). Blue and green atoms represent tetragonal and monoclinic phases, respectively. Atoms with other colors stand for disarranged structures. Credit: N. Zhang and M. Asle Zaeem, both at the Colorado School of Mines

For thousands of years, humans have produced ceramics by simply combining specific minerals with water or other solvents to create ceramic slurries that cure at room temperature and become some of the hardest known materials. In more recent times, zirconia-based ceramics have been useful for an array of applications ranging from dental implants and artificial joints to jet engine parts.

The National Science Foundation's XSEDE (Extreme Science and Engineering Discovery Environment) program has long been helping to advance this and other types of materials science discoveries. In this case, during the past year, researchers from the Colorado School of Mines have been using multiple supercomputers – Comet at the San Diego Supercomputer Center (SDSC), Stampede2 at the Texas Advanced Computing Center (TACC), and Bridges at the Pittsburgh Supercomputing Center (PSC) – to study certain characteristics of zirconia. The team recently published their findings in The Journal of the European Ceramic Society.

According to corresponding author Mohsen Asle Zaeem, a mechanical engineering professor at the Colorado School of Mines, the publication featured simulations that address zirconia-based ceramic's ability to withstand harsh conditions as well as its fracture and fatigue limitations.

"By utilizing large-scale atomistic simulations, we revealed how specific type nanoscale structures, twin boundaries and pre-existing defects, control the mechanical behavior and the corresponding plastic deformation of an advanced shape memory ceramic, yttria-stabilized tetragonal zirconia (YSTZ)," explained Asle Zaeem. "Some important applications, such as jet engines, require advanced materials that can perform reliably at extreme conditions; shape memory ceramics have shown superior properties at high temperatures such as high strength and excellent oxidation/corrosion resistance, and addressing their deformation, fracture and fatigue limitations will open the door for creating the next generation of high-temperature materials."

Asle Zaeem, who has been using XSEDE resources since 2012, was provided with both computing allocations and technical support for this study. The XSEDE Extended Collaborative Support Services (ECSS) group assisted Asle Zaeem and his team on the installation of complex software and also helped address any issues that the group's students and postdoctoral researchers experienced while collecting data, running simulations, and compiling results.

"My XSEDE-related work has resulted in more than 35 peer-reviewed journal articles over the past eight years – with eight doctorate students and five postdocs relaying on the supercomputing facilities at SDSC, TACC, and PSC," said Asle Zaeem. "XSEDE has pioneered ways to provide world-class computing resources to academic researchers based solely on the scientific merit and computational readiness of the proposed research projects with no restrictions. This is a brilliant approach which has already resulted in scientific advancements that could not be achieved otherwise."

This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award DE-SC0019279. The XSEDE portion of the project was via allocation TG-DMR140008.

At a Glance

  • XSEDE resources used to study characteristics of zirconia.
  • Comet, Bridges, and Stampede2 were used to create simulations that address zirconia-based ceramic's ability to withstand harsh conditions fracture and fatigue limitations.
  • Researchers found that specific types of nanoscale structures, twin boundaries and pre-existing defects, control the mechanical behavior and the corresponding plastic deformation of yttria-stabilized tetragonal zirconia.