Applications of Elasticity to Predict Materials Properties

The Materials Project aims to provide web-based access to material properties computed from first-principles, as well as to develop and provide users with tools to aid in the design of novel materials. Properties such as bandstructures, elastic constants, and piezoelectric constants have been computed for thousands of materials with more calculations being added on a regular basis.

We are currently working on projects that encompass the two main goals of the project respectively. IN collaboration with research the Asta and Persson research groups, we have developed an efficient method for approximating the nonlinear elastic behavior of materials. These calculations allow for the estimation of several thermal and mechanical properties, such as the ideal strength, thermodynamic Grueneisen tensor, thermal expansion tenors, and 0 K equation of state.

In conjunction with the group’s long running research on gum metal, the Material’s Project’s resources are being employed to search for possible gum metals. Although much is still unknown about the basic mechanisms responsible for gum metal’s unique behavior, we have identified potential indicators related to the elastic constants. we are testing the validity of these indicators by utilizing the Materials Project’s elastic constants database along with ideal strength calculations.