Charting the complete elastic properties of inorganic crystalline compounds
Identifieur interne : 000136 ( Main/Exploration ); précédent : 000135; suivant : 000137Charting the complete elastic properties of inorganic crystalline compounds
Auteurs : Maarten De Jong [États-Unis] ; Wei Chen [États-Unis] ; Thomas Angsten [États-Unis] ; Anubhav Jain [États-Unis] ; Randy Notestine [États-Unis] ; Anthony Gamst [États-Unis] ; Marcel Sluiter [Pays-Bas] ; Chaitanya Krishna Ande [Pays-Bas] ; Sybrand Van Der Zwaag [Pays-Bas] ; Jose J. Plata [États-Unis] ; Cormac Toher [États-Unis] ; Stefano Curtarolo [États-Unis] ; Gerbrand Ceder [États-Unis] ; Kristin A. Persson [États-Unis] ; Mark Asta [États-Unis]Source :
- Scientific Data [ 2052-4463 ] ; 2015.
Abstract
The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.
Url:
DOI: 10.1038/sdata.2015.9
PubMed: 25984348
PubMed Central: 4432655
Affiliations:
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Plata</name><affiliation wicri:level="1"><nlm:aff id="a7"><institution>Center for Materials Genomics, Department of Mechanical Engineering and Materials Science, Duke University</institution>, Durham, North Carolina 27708,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Toher, Cormac" sort="Toher, Cormac" uniqKey="Toher C" first="Cormac" last="Toher">Cormac Toher</name><affiliation wicri:level="1"><nlm:aff id="a7"><institution>Center for Materials Genomics, Department of Mechanical Engineering and Materials Science, Duke University</institution>, Durham, North Carolina 27708,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Curtarolo, Stefano" sort="Curtarolo, Stefano" uniqKey="Curtarolo S" first="Stefano" last="Curtarolo">Stefano Curtarolo</name><affiliation wicri:level="1"><nlm:aff id="a8"><institution>Center for Materials Genomics, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University</institution>, Durham, North Carolina 27708,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Ceder, Gerbrand" sort="Ceder, Gerbrand" uniqKey="Ceder G" first="Gerbrand" last="Ceder">Gerbrand Ceder</name><affiliation wicri:level="1"><nlm:aff id="a9"><institution>Department of Materials Science and Engineering, Massachusetts Institute of Technology</institution>, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Persson, Kristin A" sort="Persson, Kristin A" uniqKey="Persson K" first="Kristin A." last="Persson">Kristin A. 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id="a1"><institution>Department of Materials Science and Engineering, University of California</institution>, Berkeley, California 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Chen, Wei" sort="Chen, Wei" uniqKey="Chen W" first="Wei" last="Chen">Wei Chen</name><affiliation wicri:level="1"><nlm:aff id="a2"><institution>Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory</institution>, Berkeley, California 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Angsten, Thomas" sort="Angsten, Thomas" uniqKey="Angsten T" first="Thomas" last="Angsten">Thomas Angsten</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Materials Science and Engineering, University of California</institution>, Berkeley, California 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Jain, Anubhav" sort="Jain, Anubhav" uniqKey="Jain A" first="Anubhav" last="Jain">Anubhav Jain</name><affiliation wicri:level="1"><nlm:aff id="a2"><institution>Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory</institution>, Berkeley, California 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Notestine, Randy" sort="Notestine, Randy" uniqKey="Notestine R" first="Randy" last="Notestine">Randy Notestine</name><affiliation wicri:level="1"><nlm:aff id="a3"><institution>Computational and Applied Statistics Laboratory, San Diego Supercomputer Center, University of California</institution>, San Diego, California 92093,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Gamst, Anthony" sort="Gamst, Anthony" uniqKey="Gamst A" first="Anthony" last="Gamst">Anthony Gamst</name><affiliation wicri:level="1"><nlm:aff id="a3"><institution>Computational and Applied Statistics Laboratory, San Diego Supercomputer Center, University of California</institution>, San Diego, California 92093,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Sluiter, Marcel" sort="Sluiter, Marcel" uniqKey="Sluiter M" first="Marcel" last="Sluiter">Marcel Sluiter</name><affiliation wicri:level="1"><nlm:aff id="a4"><institution>Department of Materials Science 3ME, Delft University of Technology</institution>, Delft 2628CD,<country>The Netherlands</country></nlm:aff><country xml:lang="fr">Pays-Bas</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Krishna Ande, Chaitanya" sort="Krishna Ande, Chaitanya" uniqKey="Krishna Ande C" first="Chaitanya" last="Krishna Ande">Chaitanya Krishna Ande</name><affiliation wicri:level="1"><nlm:aff id="a5"><institution>Department of Applied Physics, Eindhoven University of Technology</institution>, Eindhoven 5600MB,<country>The Netherlands</country></nlm:aff><country xml:lang="fr">Pays-Bas</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Van Der Zwaag, Sybrand" sort="Van Der Zwaag, Sybrand" uniqKey="Van Der Zwaag S" first="Sybrand" last="Van Der Zwaag">Sybrand Van Der Zwaag</name><affiliation wicri:level="1"><nlm:aff id="a6"><institution>Department of Aerospace Engineering, Delft University of Technology</institution>, Delft 2629HS,<country>The Netherlands</country></nlm:aff><country xml:lang="fr">Pays-Bas</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Plata, Jose J" sort="Plata, Jose J" uniqKey="Plata J" first="Jose J" last="Plata">Jose J. Plata</name><affiliation wicri:level="1"><nlm:aff id="a7"><institution>Center for Materials Genomics, Department of Mechanical Engineering and Materials Science, Duke University</institution>, Durham, North Carolina 27708,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Toher, Cormac" sort="Toher, Cormac" uniqKey="Toher C" first="Cormac" last="Toher">Cormac Toher</name><affiliation wicri:level="1"><nlm:aff id="a7"><institution>Center for Materials Genomics, Department of Mechanical Engineering and Materials Science, Duke University</institution>, Durham, North Carolina 27708,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Curtarolo, Stefano" sort="Curtarolo, Stefano" uniqKey="Curtarolo S" first="Stefano" last="Curtarolo">Stefano Curtarolo</name><affiliation wicri:level="1"><nlm:aff id="a8"><institution>Center for Materials Genomics, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University</institution>, Durham, North Carolina 27708,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Ceder, Gerbrand" sort="Ceder, Gerbrand" uniqKey="Ceder G" first="Gerbrand" last="Ceder">Gerbrand Ceder</name><affiliation wicri:level="1"><nlm:aff id="a9"><institution>Department of Materials Science and Engineering, Massachusetts Institute of Technology</institution>, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Persson, Kristin A" sort="Persson, Kristin A" uniqKey="Persson K" first="Kristin A." last="Persson">Kristin A. Persson</name><affiliation wicri:level="1"><nlm:aff id="a2"><institution>Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory</institution>, Berkeley, California 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Asta, Mark" sort="Asta, Mark" uniqKey="Asta M" first="Mark" last="Asta">Mark Asta</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Materials Science and Engineering, University of California</institution>, Berkeley, California 94720,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></analytic><series><title level="j">Scientific Data</title><idno type="eISSN">2052-4463</idno><imprint><date when="2015">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="De Jong, M" uniqKey="De Jong M">M. De Jong</name></author><author><name sortKey="Chen, W" uniqKey="Chen W">W. Chen</name></author><author><name sortKey="Angsten, T" uniqKey="Angsten T">T. Angsten</name></author><author><name sortKey="Jain, A" uniqKey="Jain A">A. Jain</name></author><author><name sortKey="Notestine, R" uniqKey="Notestine R">R. Notestine</name></author><author><name sortKey="Gamst, A" uniqKey="Gamst A">A. Gamst</name></author><author><name sortKey="Sluiter, M" uniqKey="Sluiter M">M. Sluiter</name></author><author><name sortKey="Krishna Ande, C" uniqKey="Krishna Ande C">C. Krishna Ande</name></author><author><name sortKey="Van Der Zwaag, S" uniqKey="Van Der Zwaag S">S. Van der Zwaag</name></author><author><name sortKey="Curtarolo, S" uniqKey="Curtarolo S">S. Curtarolo</name></author><author><name sortKey="Toher, C" uniqKey="Toher C">C. Toher</name></author><author><name sortKey="Plata, J" uniqKey="Plata J">J. Plata</name></author><author><name sortKey="Ceder, G" uniqKey="Ceder G">G. Ceder</name></author><author><name sortKey="Persson, K" uniqKey="Persson K">K. Persson</name></author><author><name sortKey="Asta, M" uniqKey="Asta M">M. Asta</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Pays-Bas</li><li>États-Unis</li></country></list><tree><country name="États-Unis"><noRegion><name sortKey="De Jong, Maarten" sort="De Jong, Maarten" uniqKey="De Jong M" first="Maarten" last="De Jong">Maarten De Jong</name></noRegion><name sortKey="Angsten, Thomas" sort="Angsten, Thomas" uniqKey="Angsten T" first="Thomas" last="Angsten">Thomas Angsten</name><name sortKey="Asta, Mark" sort="Asta, Mark" uniqKey="Asta M" first="Mark" last="Asta">Mark Asta</name><name sortKey="Ceder, Gerbrand" sort="Ceder, Gerbrand" uniqKey="Ceder G" first="Gerbrand" last="Ceder">Gerbrand Ceder</name><name sortKey="Chen, Wei" sort="Chen, Wei" uniqKey="Chen W" first="Wei" last="Chen">Wei Chen</name><name sortKey="Curtarolo, Stefano" sort="Curtarolo, Stefano" uniqKey="Curtarolo S" first="Stefano" last="Curtarolo">Stefano Curtarolo</name><name sortKey="Gamst, Anthony" sort="Gamst, Anthony" uniqKey="Gamst A" first="Anthony" last="Gamst">Anthony Gamst</name><name sortKey="Jain, Anubhav" sort="Jain, Anubhav" uniqKey="Jain A" first="Anubhav" last="Jain">Anubhav Jain</name><name sortKey="Notestine, Randy" sort="Notestine, Randy" uniqKey="Notestine R" first="Randy" last="Notestine">Randy Notestine</name><name sortKey="Persson, Kristin A" sort="Persson, Kristin A" uniqKey="Persson K" first="Kristin A." last="Persson">Kristin A. Persson</name><name sortKey="Plata, Jose J" sort="Plata, Jose J" uniqKey="Plata J" first="Jose J" last="Plata">Jose J. Plata</name><name sortKey="Toher, Cormac" sort="Toher, Cormac" uniqKey="Toher C" first="Cormac" last="Toher">Cormac Toher</name></country><country name="Pays-Bas"><noRegion><name sortKey="Sluiter, Marcel" sort="Sluiter, Marcel" uniqKey="Sluiter M" first="Marcel" last="Sluiter">Marcel Sluiter</name></noRegion><name sortKey="Krishna Ande, Chaitanya" sort="Krishna Ande, Chaitanya" uniqKey="Krishna Ande C" first="Chaitanya" last="Krishna Ande">Chaitanya Krishna Ande</name><name sortKey="Van Der Zwaag, Sybrand" sort="Van Der Zwaag, Sybrand" uniqKey="Van Der Zwaag S" first="Sybrand" last="Van Der Zwaag">Sybrand Van Der Zwaag</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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