Topological Partition of the Elastic Constants of Crystals

We present a partitioning of the elastic constants of a crystal into atomic contributions by using the atomic basin concept inherent to Bader’s Quantum Theory of Atoms in Molecules. The partition is made by following the evolution of the cell volume and the atomic basin volumes under appropriately d...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12953-12961
Main Authors: Otero-de-la-Roza, Alberto, Luana, Victor
Format: Article
Language:English
Subjects:
Basins
Consistency
Crystals
CUPRITE
Elastic constants
Evolution
OXIDES
Partitions
PHYSICAL CHEMISTRY
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-a347t-5ca1b475e44b97e137c57c992e6c1f4caee08d4e820aa27418eaad6a4538fa893
cites cdi_FETCH-LOGICAL-a347t-5ca1b475e44b97e137c57c992e6c1f4caee08d4e820aa27418eaad6a4538fa893
container_end_page 12961
container_issue 45
container_start_page 12953
container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
container_volume 115
creator Otero-de-la-Roza, Alberto
Luana, Victor
description We present a partitioning of the elastic constants of a crystal into atomic contributions by using the atomic basin concept inherent to Bader’s Quantum Theory of Atoms in Molecules. The partition is made by following the evolution of the cell volume and the atomic basin volumes under appropriately defined cell deformations. The method is carefully examined, including internal consistency checks. The transferability of atomic contributions between different crystals is determined by obtaining and comparing the oxygen contribution to the elastic constants of a selection of cubic oxides that includes the rock-salt, perovskite, antifluorite, and cuprite crystal families.
doi_str_mv 10.1021/jp2041718
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_903661348</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>903661348</sourcerecordid><originalsourceid>FETCH-LOGICAL-a347t-5ca1b475e44b97e137c57c992e6c1f4caee08d4e820aa27418eaad6a4538fa893</originalsourceid><addsrcrecordid>eNp90D1PwzAQBmALgWgpDPwBlAUBQ8Dn77ChqHxIlWAoc-S6DqRK42A7Q_89rgqdENPd6R69w4vQOeBbwATuVj3BDCSoAzQGTnDOCfDDtGNV5FzQYoROQlhhjIESdoxGBAqOhRJjdD93vWvdR2N0m71pH5vYuC5zdRY_bTZtdYiNyUrXhai7GLaP0m_S0YZTdFSnYc9-5gS9P07n5XM-e316KR9muaZMxpwbDQsmuWVsUUgLVBouTVEQKwzUzGhrsVoyqwjWmkgGymq9FJpxqmqtCjpBV7vc3ruvwYZYrZtgbNvqzrohVAWmQgBlKsnrfyVITjmAEizRmx013oXgbV31vllrv6kAV9tSq32pyV78xA6LtV3u5W-LCVzugDahWrnBd6mPP4K-AbNEfBA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1753511864</pqid></control><display><type>article</type><title>Topological Partition of the Elastic Constants of Crystals</title><source>American Chemical Society:Jisc Collections:American Chemical Society Read &amp; Publish Agreement 2022-2024 (Reading list)</source><creator>Otero-de-la-Roza, Alberto ; Luana, Victor</creator><creatorcontrib>Otero-de-la-Roza, Alberto ; Luana, Victor</creatorcontrib><description>We present a partitioning of the elastic constants of a crystal into atomic contributions by using the atomic basin concept inherent to Bader’s Quantum Theory of Atoms in Molecules. The partition is made by following the evolution of the cell volume and the atomic basin volumes under appropriately defined cell deformations. The method is carefully examined, including internal consistency checks. The transferability of atomic contributions between different crystals is determined by obtaining and comparing the oxygen contribution to the elastic constants of a selection of cubic oxides that includes the rock-salt, perovskite, antifluorite, and cuprite crystal families.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp2041718</identifier><identifier>PMID: 21950686</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Basins ; Consistency ; Crystals ; CUPRITE ; Elastic constants ; Evolution ; OXIDES ; Partitions ; PHYSICAL CHEMISTRY</subject><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory, 2011-11, Vol.115 (45), p.12953-12961</ispartof><rights>Copyright © 2011 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a347t-5ca1b475e44b97e137c57c992e6c1f4caee08d4e820aa27418eaad6a4538fa893</citedby><cites>FETCH-LOGICAL-a347t-5ca1b475e44b97e137c57c992e6c1f4caee08d4e820aa27418eaad6a4538fa893</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21950686$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Otero-de-la-Roza, Alberto</creatorcontrib><creatorcontrib>Luana, Victor</creatorcontrib><title>Topological Partition of the Elastic Constants of Crystals</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>We present a partitioning of the elastic constants of a crystal into atomic contributions by using the atomic basin concept inherent to Bader’s Quantum Theory of Atoms in Molecules. The partition is made by following the evolution of the cell volume and the atomic basin volumes under appropriately defined cell deformations. The method is carefully examined, including internal consistency checks. The transferability of atomic contributions between different crystals is determined by obtaining and comparing the oxygen contribution to the elastic constants of a selection of cubic oxides that includes the rock-salt, perovskite, antifluorite, and cuprite crystal families.</description><subject>Basins</subject><subject>Consistency</subject><subject>Crystals</subject><subject>CUPRITE</subject><subject>Elastic constants</subject><subject>Evolution</subject><subject>OXIDES</subject><subject>Partitions</subject><subject>PHYSICAL CHEMISTRY</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNp90D1PwzAQBmALgWgpDPwBlAUBQ8Dn77ChqHxIlWAoc-S6DqRK42A7Q_89rgqdENPd6R69w4vQOeBbwATuVj3BDCSoAzQGTnDOCfDDtGNV5FzQYoROQlhhjIESdoxGBAqOhRJjdD93vWvdR2N0m71pH5vYuC5zdRY_bTZtdYiNyUrXhai7GLaP0m_S0YZTdFSnYc9-5gS9P07n5XM-e316KR9muaZMxpwbDQsmuWVsUUgLVBouTVEQKwzUzGhrsVoyqwjWmkgGymq9FJpxqmqtCjpBV7vc3ruvwYZYrZtgbNvqzrohVAWmQgBlKsnrfyVITjmAEizRmx013oXgbV31vllrv6kAV9tSq32pyV78xA6LtV3u5W-LCVzugDahWrnBd6mPP4K-AbNEfBA</recordid><startdate>20111117</startdate><enddate>20111117</enddate><creator>Otero-de-la-Roza, Alberto</creator><creator>Luana, Victor</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>H8G</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20111117</creationdate><title>Topological Partition of the Elastic Constants of Crystals</title><author>Otero-de-la-Roza, Alberto ; Luana, Victor</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a347t-5ca1b475e44b97e137c57c992e6c1f4caee08d4e820aa27418eaad6a4538fa893</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Basins</topic><topic>Consistency</topic><topic>Crystals</topic><topic>CUPRITE</topic><topic>Elastic constants</topic><topic>Evolution</topic><topic>OXIDES</topic><topic>Partitions</topic><topic>PHYSICAL CHEMISTRY</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Otero-de-la-Roza, Alberto</creatorcontrib><creatorcontrib>Luana, Victor</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Copper Technical Reference Library</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Otero-de-la-Roza, Alberto</au><au>Luana, Victor</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Topological Partition of the Elastic Constants of Crystals</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2011-11-17</date><risdate>2011</risdate><volume>115</volume><issue>45</issue><spage>12953</spage><epage>12961</epage><pages>12953-12961</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>We present a partitioning of the elastic constants of a crystal into atomic contributions by using the atomic basin concept inherent to Bader’s Quantum Theory of Atoms in Molecules. The partition is made by following the evolution of the cell volume and the atomic basin volumes under appropriately defined cell deformations. The method is carefully examined, including internal consistency checks. The transferability of atomic contributions between different crystals is determined by obtaining and comparing the oxygen contribution to the elastic constants of a selection of cubic oxides that includes the rock-salt, perovskite, antifluorite, and cuprite crystal families.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>21950686</pmid><doi>10.1021/jp2041718</doi><tpages>9</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1089-5639
ispartof The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12953-12961
issn 1089-5639
1520-5215
language eng
recordid cdi_proquest_miscellaneous_903661348
source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
subjects Basins
Consistency
Crystals
CUPRITE
Elastic constants
Evolution
OXIDES
Partitions
PHYSICAL CHEMISTRY
title Topological Partition of the Elastic Constants of Crystals
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-01T14%3A54%3A19IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Topological%20Partition%20of%20the%20Elastic%20Constants%20of%20Crystals&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Otero-de-la-Roza,%20Alberto&rft.date=2011-11-17&rft.volume=115&rft.issue=45&rft.spage=12953&rft.epage=12961&rft.pages=12953-12961&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/jp2041718&rft_dat=%3Cproquest_cross%3E903661348%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a347t-5ca1b475e44b97e137c57c992e6c1f4caee08d4e820aa27418eaad6a4538fa893%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=1753511864&rft_id=info:pmid/21950686&rfr_iscdi=true