High Throughput Environment

High Throughput Environment

A high throughput environment has been created in order to investigate specific materials in detail. The objective is to achieve a multi-step automated high throughput design of materials. The HTE offers a range of functionalities presented in detail below.

We can perform crystal structure prediction using all available structures in the databases as prototypes (in total about 3800 different binary and ternary structure types), or in the future with interfaces to USPEX or CALYPSO implemented;

can be assessed by evaluating the formation energy and the distance to the convex hull based on all the known phases in the crystal structure database. We can construct binary and ternary phase diagrams. The phase diagram constructed based on our calculations is not exhaustive, i.e. there might be other stable phases for specific compositions.

can be obtained by calculating the elastic constants.

can be assessed by calculating the phonon spectra, where imaginary modes should be absent;

For magnetic materials the ground state might correspond to a magnetic configuration with a general propagating vector. We have implemented an algorithm to identify magnetic states by symmetries of magnetic groups, which can be used to predict the magnetic ground state.

or by constructing the equation of states with calculations done on serious volumes;

is necessary as typical number of calculations is around 1000.

High throughput design

Motivated by the success of our first-principles calculations, we are moving also more into the direction of high throughput design of magnetic compounds. We cover the following:

  • ab initio thermodynamics, combining DFT and CALPHAD for phase diagram optimization;
  • high throughput screening of (meta-)stable compounds, with systematic evaluation of thermodynamic, mechanical and dynamical stabilities;
  • high throughput characterization of physical properties, such as topological properties;
  • multi-scale simulation of magnetic materials.