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The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
Thermoelectric characterization of fine-grained Ti5O9 Magneli phase ceramics
Sudeep Jung Pandey, Giriraj Joshi, Shidong Wang +2
Magneli phase Ti5O9 ceramics with 200-nm grain-size were fabricated by hot-pressing nanopowders of titanium and anatase TiO2 at 1223 K. The thermoelectric properties of these ceram…
Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study
Jesús Carrete, Natalio Mingo, Shidong Wang +1
Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures of merit (ZT) than t…
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
Jesús Carrete, Wu Li, Natalio Mingo +2
The lattice thermal conductivity (κω) is a key property for many potential applications of compounds. Discovery of materials with very low or high κω remains an experimental challe…
Stable ordered structures of binary technetium alloys from first principles
Ohad Levy, Junkai Xue, Shidong Wang +2
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus i…
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart +11
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastabl…