The mechanical properties of a material are determined by the elastic behavior, lattice defects such as stacking faults or dislocations as well as the microstructure. Using ab-initio-calculations one can determine the atomistic origin of mechanical properties and explore them for new materials, including alloys, which opens up new possibilities for computational alloy design.
The MCL focuses on several topics in the area of atomistic origins of mechanical properties. The first focus lies on accurate prediction of elastic properties using ab-initio methods [Golesorkhtabar2012, Razumovskiy2011a], where MCL has developed a computational tool [ElaStic]. Recently, we have also extended this approach to to calculate the temperature dependence of the elastic tensor or of macroscopic elastic moduli using ab-initio methods [Dengg2016a].
A second focus lies on the prediction of the properties of lattice defects that play a key role for the mechanical properties of materials. With the aid of methods developed at MCL it ispossible to calculate the stacking fault energies of alloys with complex magnetic phases [SFE-Tool, Reyes-Huamantinco2012, Razumovskiy2016]. Furthermore the symmetry and Peierls stress of screw dislocations as a function of chemical composition can be predicted [Romaner2010, Li2012, Romaner2014, Li2016].