Kesong Yang

AFLOW: An Automatic Framework for High-throughput Materials Discovery

Abstract Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present A flow (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The A flow software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization.

A search model for topological insulators with high-throughput robustness descriptors

Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from spintronics to quantum computers. To fully integrate TI materials in electronic devices, high-quality epitaxial single-crystalline phases with sufficiently large bulk bandgaps are necessary. Current efforts have relied mostly on costly and time-consuming trial-and-error procedures. Here we show that by defining a reliable and accessible descriptor , which represents the topological robustness or feasibility of the candidate, and by searching the quantum materials repository aflowlib.org, we have automatically discovered 28 TIs (some of them already known) in five different symmetry families. These include peculiar ternary halides, Cs{Sn,Pb,Ge}{Cl,Br,I}(3), which could have been hardly anticipated without high-throughput means. Our search model, by relying on the significance of repositories in materials development, opens new avenues for the discovery of more TIs in different and unexplored classes of systems.

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

Abstract The continued advancement of science depends on shared and reproducible data. In the field of computational materials science and rational materials design this entails the construction of large open databases of materials properties. To this end, an A pplication P rogram I nterface (API) following REST principles is introduced for the AFLOWLIB.org materials data repositories consortium. AUIDs ( A flowlib U nique ID entifier) and AURLs ( A flowlib U niform R esource L ocator) are assigned to the database resources according to a well-defined protocol described herein, which enables the client to access, through appropriate queries, the desired data for post-processing. This introduces a new level of openness into the AFLOWLIB repository, allowing the community to construct high-level work-flows and tools exploiting its rich data set of calculated structural, thermodynamic, and electronic properties. Furthermore, federating these tools will open the door to collaborative investigations of unprecedented scope that will dramatically accelerate the advancement of computational materials design and development.