Discovery and Design of Nanostructured Materials

Atomistic modeling of the fundamental deformation mechanisms that ultimately govern the enhanced properties exhibited by nanostructured materials.

Grain Boundary Structure-property relationships

Correlating the atomic structure of grain boundaries to damage initiation and deformation mechanisms

Engineering better 2D Materials

Discovering the fundamental properties of functional 2D materials using computational modeling

Computational Materials Science and Design Research Group

The Computational Materials Science and Design (CMSD) research group at Mines is headed by Prof. Garritt J. Tucker. The CMSD group integrates high-performance computing and theory to discover the fundamental structure-property relationships of materials that will enable the predictive design of advanced materials with tunable properties. Of particular interest are materials where defects and interfacial-driven properties can be effectively tuned or controlled to enable property enhancement, such as nanocrystalline alloys, multicomponent laminates, materials for energy storage, 2D materials, and hierarchical metals. At the core of the CMSD group approach is to develop collaborations and programs that effectively mesh computation with experiment to tailor functional materials.

Recent work by Prof. Tucker and his group has provided unprecedented understanding into a new defect in layered materials that influences not only the strength of the material, but also other advantageous properties such as strain reversibility and kinking non-linear elastic response. Their work has also addressed many outstanding questions regarding grain boundary properties and structure in metals, and extended this idea to modeling realistic material microstructures. A significant focus has been on providing a fundamental understanding of the mechanics and physics of nanocrystalline alloys – quantifying the roles of grain boundaries, dislocations, and twinning.

CMSD research has recently highlighted how microstructural features can be altered to systemically tailor the operative nanoscale deformation mechanisms within metallic materials. Prof. Tucker’s research group leverages a number of computational methods to research materials and their properties, such as density functional theory, atomistic modeling (e.g., Molecular Dynamics and Statics), phase-field models, and a number of multiscale modeling approaches. Beyond those traditional computational methods, Prof. Tucker and his research group also employ innovative post-processing tools for data analysis and visualization, and pursue novel informatics techniques to build predictive methodologies for materials design.

Recent News

  • CMSD receives new program funded by ARO to study hierarchical nanocomposites (Sep 2019)
  • Jacob Cordell wins poster award at RMCAVS (Sep 2019).
  • Prof. Tucker gives seminar at Los Alamos National Laboratory (July 2019)
  • Dr. Gupta presents poster at Gordon Research Conference (July 2019).
  • Jacob Cordell presents poster at the NASSCC (July 2019)
  • Congratulations to Gabriel Plummer and Jacob Cordell for successfully passing the Ph.D. qualifying exam (May 2019)
  • Prof. Tucker gives seminar at the Georgia Institute of Technology (Apr 2019)
  • CMSD research published in International Journal of Plasticity on pressure effects on Grain Boundaries (Mar 2019)
  • Jacob Cordell presents at the March APS meeting (Mar 2019)
  • Prof. Tucker and Jacob Tavenner present at the annual TMS Conference in San Antonio, TX (Mar 2019)
  • CMSD research published in Computational Materials Science (Feb 2019) on MXenes.
  • CMSD research published in Advanced Materials on materials for photovoltaic applications (Jan 2019)
  • CMSD research published in Physical Review Materials on deformation mechanisms in layered solids (Jan 2019)
  • Prof. Tucker gives presentation at the MMM 2018 Conference in Osaka, Japan
  • Prof. Tucker and Dr. Gupta present at the MS&T Conference in Columbus, Ohio (Oct 2018)
  • Dr. Meghnath Jaishi joins the CMSD research group at Mines as a postdoctoral research appointee (Oct 2018)
  • CMSD research group receives new NSF funding to study nanocomposites with a hierarchical structure, collaborating with S. Pathak at UNR (Sep 2018)