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      AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

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          New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

          Vicky Karen, Mariette Hellenbrandt, Alec Belsky … (2002)
          The materials community in both science and industry use crystallographic data models on a daily basis to visualize, explain and predict the behavior of chemicals and materials. Access to reliable information on the structure of crystalline materials helps researchers concentrate experimental work in directions that optimize the discovery process. The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of more than 60 000 crystal structure entries for inorganic materials and is produced cooperatively by Fachinformationszentrum Karlsruhe (FIZ), Germany, and the US National Institute of Standards and Technology (NIST). The ICSD is disseminated in computerized formats with scientific software tools to exploit the content of the database. Features of a new Windows-based graphical user interface for the ICSD are outlined, together with directions for future development in support of materials research and design.
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            A high-throughput infrastructure for density functional theory calculations

            Charles J. Moore, Shyue Ping Ong, Christopher Fischer … (2011)
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              Enhanced thermoelectric figure-of-merit in nanostructured p-type silicon germanium bulk alloys.

              Giri Joshi, Hohyun Lee, Yucheng Lan … (2008)
              A dimensionless thermoelectric figure-of-merit (ZT) of 0.95 in p-type nanostructured bulk silicon germanium (SiGe) alloys is achieved, which is about 90% higher than what is currently used in space flight missions, and 50% higher than the reported record in p-type SiGe alloys. These nanostructured bulk materials were made by using a direct current-induced hot press of mechanically alloyed nanopowders that were initially synthesized by ball milling of commercial grade Si and Ge chunks with boron powder. The enhancement of ZT is due to a large reduction of thermal conductivity caused by the increased phonon scattering at the grain boundaries of the nanostructures combined with an increased power factor at high temperatures.
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                Author and article information

                Journal
                Title: Computational Materials Science
                Abbreviated Title: Computational Materials Science
                Publisher: Elsevier BV
                ISSN (Print): 09270256
                Publication date Created: June 2012
                Publication date (Print): June 2012
                Volume: 58
                Issue:
                Pages: 227-235
                Article
                DOI: 10.1016/j.commatsci.2012.02.002
                SO-VID: b7957221-f751-4d3f-8f82-cd3ba9608c25
                Copyright © © 2012
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                http://www.elsevier.com/tdm/userlicense/1.0/

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