Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content
We report on theoretical investigations of intermetallic phases derived from the ThMn 12 -type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K 1 , the anisotropy field H a and the energy product (BH) max . The ca...
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| Veröffentlicht in: | Scientific reports 2016-04, Vol.6 (1), p.24686-24686, Article 24686 |
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| creator | Körner, Wolfgang Krugel, Georg Elsässer, Christian |
| description | We report on theoretical investigations of intermetallic phases derived from the ThMn
12
-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K
1
, the anisotropy field H
a
and the energy product (BH)
max
. The calculation of K
1
is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field H
c
connected to H
a
represent the key quantities. Besides for NdFe
12
N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium. |
| doi_str_mv | 10.1038/srep24686 |
| format | Article |
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12
-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K
1
, the anisotropy field H
a
and the energy product (BH)
max
. The calculation of K
1
is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field H
c
connected to H
a
represent the key quantities. Besides for NdFe
12
N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium.</description><identifier>ISSN: 2045-2322</identifier><identifier>EISSN: 2045-2322</identifier><identifier>DOI: 10.1038/srep24686</identifier><identifier>PMID: 27098547</identifier><language>eng</language><publisher>London: Nature Publishing Group UK</publisher><subject>639/301/1034/1038 ; 639/4077/909/4110 ; Alloys ; Anisotropy ; Computer applications ; Crystal structure ; Energy ; High-throughput screening ; Humanities and Social Sciences ; multidisciplinary ; Science</subject><ispartof>Scientific reports, 2016-04, Vol.6 (1), p.24686-24686, Article 24686</ispartof><rights>The Author(s) 2016</rights><rights>Copyright Nature Publishing Group Apr 2016</rights><rights>Copyright © 2016, Macmillan Publishers Limited 2016 Macmillan Publishers Limited</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c368t-931dd0a3f6a6cfaca31f9d5b4fb18664191eadb14a8da4d32761f0e82e8475b73</citedby><cites>FETCH-LOGICAL-c368t-931dd0a3f6a6cfaca31f9d5b4fb18664191eadb14a8da4d32761f0e82e8475b73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC4838828/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC4838828/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,27903,27904,41099,42168,51554,53769,53771</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/27098547$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Körner, Wolfgang</creatorcontrib><creatorcontrib>Krugel, Georg</creatorcontrib><creatorcontrib>Elsässer, Christian</creatorcontrib><title>Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content</title><title>Scientific reports</title><addtitle>Sci Rep</addtitle><addtitle>Sci Rep</addtitle><description>We report on theoretical investigations of intermetallic phases derived from the ThMn
12
-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K
1
, the anisotropy field H
a
and the energy product (BH)
max
. The calculation of K
1
is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field H
c
connected to H
a
represent the key quantities. Besides for NdFe
12
N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium.</description><subject>639/301/1034/1038</subject><subject>639/4077/909/4110</subject><subject>Alloys</subject><subject>Anisotropy</subject><subject>Computer applications</subject><subject>Crystal structure</subject><subject>Energy</subject><subject>High-throughput screening</subject><subject>Humanities and Social Sciences</subject><subject>multidisciplinary</subject><subject>Science</subject><issn>2045-2322</issn><issn>2045-2322</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><sourceid>BENPR</sourceid><recordid>eNplkU1r3DAQhk1paEKSQ_9AEfTSFtxaH5blS6GEfkFCLtuzGEvjtYItuZLdJf--WjZdtq0ukpiHZ2Z4i-Ilrd7TiqsPKeLMhFTyWXHBKlGXjDP2_OR9Xlyn9FDlU7NW0PZFcc6aqlW1aC6KdTNgiLg4AyNJJiJ657ck9MT5BeOEC4yjM2Qz3HnKyuVxRjIPkDCRPkTicUcGiLacYOv3FmLCNIfV20R2bhnIGHYkQkSCEPPXhGz1y1Vx1sOY8Prpvix-fPm8uflW3t5__X7z6bY0XKqlbDm1tgLeS5CmBwOc9q2tO9F3VEmZd6EItqMClAVhOWsk7StUDJVo6q7hl8XHg3deuwmtya0jjHqOboL4qAM4_XfFu0Fvwy8tFFeKqSx48ySI4eeKadGTSwbHETyGNWnaKN4yJus9-vof9CGs0ef1NFWtkorVaj_R2wNlYkg5uv44DK30Pk99zDOzr06nP5J_0svAuwOQcslvMZ60_M_2G9bOrHA</recordid><startdate>20160421</startdate><enddate>20160421</enddate><creator>Körner, Wolfgang</creator><creator>Krugel, Georg</creator><creator>Elsässer, Christian</creator><general>Nature Publishing Group UK</general><general>Nature Publishing Group</general><scope>C6C</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88A</scope><scope>88E</scope><scope>88I</scope><scope>8FE</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BHPHI</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>LK8</scope><scope>M0S</scope><scope>M1P</scope><scope>M2P</scope><scope>M7P</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20160421</creationdate><title>Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content</title><author>Körner, Wolfgang ; Krugel, Georg ; Elsässer, Christian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c368t-931dd0a3f6a6cfaca31f9d5b4fb18664191eadb14a8da4d32761f0e82e8475b73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>639/301/1034/1038</topic><topic>639/4077/909/4110</topic><topic>Alloys</topic><topic>Anisotropy</topic><topic>Computer applications</topic><topic>Crystal structure</topic><topic>Energy</topic><topic>High-throughput screening</topic><topic>Humanities and Social Sciences</topic><topic>multidisciplinary</topic><topic>Science</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Körner, Wolfgang</creatorcontrib><creatorcontrib>Krugel, Georg</creatorcontrib><creatorcontrib>Elsässer, Christian</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Biology Database (Alumni Edition)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Science Database (Alumni Edition)</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>Natural Science Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>ProQuest Biological Science Collection</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Science Database</collection><collection>Biological Science Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Scientific reports</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Körner, Wolfgang</au><au>Krugel, Georg</au><au>Elsässer, Christian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content</atitle><jtitle>Scientific reports</jtitle><stitle>Sci Rep</stitle><addtitle>Sci Rep</addtitle><date>2016-04-21</date><risdate>2016</risdate><volume>6</volume><issue>1</issue><spage>24686</spage><epage>24686</epage><pages>24686-24686</pages><artnum>24686</artnum><issn>2045-2322</issn><eissn>2045-2322</eissn><abstract>We report on theoretical investigations of intermetallic phases derived from the ThMn
12
-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K
1
, the anisotropy field H
a
and the energy product (BH)
max
. The calculation of K
1
is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field H
c
connected to H
a
represent the key quantities. Besides for NdFe
12
N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium.</abstract><cop>London</cop><pub>Nature Publishing Group UK</pub><pmid>27098547</pmid><doi>10.1038/srep24686</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | 639/301/1034/1038 639/4077/909/4110 Alloys Anisotropy Computer applications Crystal structure Energy High-throughput screening Humanities and Social Sciences multidisciplinary Science |
| title | Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content |
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