New Tools and Methods (Prof. Morgan)

New Tools and Methods: The rapid advance of computing power, algorithmic efficiency, and robust code development are enabling new high-throughput ab initio approaches that will transform materials computation and design. We can now perform thousands of calculations in a practical time, making combinatorial exploration, database generation and mining, and complex optimization from fully quantum simulations a reality. We are developing tools for managing this new mode of materials research and development with a focus on modeling of defects and diffusion. Our open access MAterials Simulation Toolbox (MAST) allows for efficient calculations of complex workflows for defect and diffusion studies, and can be found, along with many other relevant tools, on the MaterialsHub website ( We encourage anyone interested to please use the freely accessible tools on the MaterialsHub and to contribute their own. Many studies showing the power of MAST are now underway[28].

[28] T. Angsten, T. Mayeshiba, H. Wu, and D. Morgan, Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures, New Journal of Physics 16, p. 015018 (2014).



Fig.10: (a) Migration energy – bulk modulus correlations for pure elements in the fcc structure (stable ground states listed in legend) from the MAST code. (b) MaterialsHub web page and online tool for predicting diffusion from multifrequency models.