Molecular dynamics simulations of diffusion mechanisms in NiAl

Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order...

Full description

Saved in:
Bibliographic Details
Published in:Acta materialia 2003-03, Vol.51 (5), p.1437-1446
Main Authors: Soule De Bas, B., Farkas, D.
Format: Article
Language:English
Subjects:
Applied sciences
Chemical interdiffusion
diffusion barriers
Condensed matter: structure, mechanical and thermal properties
Diffusion
Diffusion in solids
Exact sciences and technology
Intermetallics
Metals. Metallurgy
Molecular dynamics
Physics
Transport properties of condensed matter (nonelectronic)
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-c399t-80793af84da424c5371c1c2a42c5edc370cb166a617324155bb55eba6819eb2b3
cites cdi_FETCH-LOGICAL-c399t-80793af84da424c5371c1c2a42c5edc370cb166a617324155bb55eba6819eb2b3
container_end_page 1446
container_issue 5
container_start_page 1437
container_title Acta materialia
container_volume 51
creator Soule De Bas, B.
Farkas, D.
description Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated six-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed six-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.
doi_str_mv 10.1016/S1359-6454(02)00537-2
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_27852409</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S1359645402005372</els_id><sourcerecordid>27848583</sourcerecordid><originalsourceid>FETCH-LOGICAL-c399t-80793af84da424c5371c1c2a42c5edc370cb166a617324155bb55eba6819eb2b3</originalsourceid><addsrcrecordid>eNqNkElLw0AUgAdRsFZ_gpCLoofo7EkuSiluUPWgnofJywRHstR5qdB_73QRj3p6C99b-Ag5ZvSCUaYvX5hQRaqlkmeUn1OqRJbyHTJieSZSLpXYjfkPsk8OED8oZTyTdESuHvvGwaKxIamWnW09YIK-jY3B9x0mfZ1Uvq4XGKukdfBuO48tJr5LnvykOSR7tW3QHW3jmLzd3rxO79PZ893DdDJLQRTFkOY0K4Stc1lZySXEBxkw4LEA5SoQGYWSaW01ywSXTKmyVMqVVuescCUvxZicbvbOQ_-5cDiY1iO4prGd6xdoeJYrLmnxH1DmKhcRVBsQQo8YXG3mwbc2LA2jZqXVrLWalTNDuVlrNTzOnWwPWATb1MF24PF3WGpFNV_tv95wLmr58i4YBO86cJUPDgZT9f6PS995pYsv</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>27848583</pqid></control><display><type>article</type><title>Molecular dynamics simulations of diffusion mechanisms in NiAl</title><source>Elsevier</source><creator>Soule De Bas, B. ; Farkas, D.</creator><creatorcontrib>Soule De Bas, B. ; Farkas, D.</creatorcontrib><description>Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated six-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed six-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.</description><identifier>ISSN: 1359-6454</identifier><identifier>EISSN: 1873-2453</identifier><identifier>DOI: 10.1016/S1359-6454(02)00537-2</identifier><language>eng</language><publisher>Oxford: Elsevier Ltd</publisher><subject>Applied sciences ; Chemical interdiffusion; diffusion barriers ; Condensed matter: structure, mechanical and thermal properties ; Diffusion ; Diffusion in solids ; Exact sciences and technology ; Intermetallics ; Metals. Metallurgy ; Molecular dynamics ; Physics ; Transport properties of condensed matter (nonelectronic)</subject><ispartof>Acta materialia, 2003-03, Vol.51 (5), p.1437-1446</ispartof><rights>2003 Acta Materialia Inc.</rights><rights>2003 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c399t-80793af84da424c5371c1c2a42c5edc370cb166a617324155bb55eba6819eb2b3</citedby><cites>FETCH-LOGICAL-c399t-80793af84da424c5371c1c2a42c5edc370cb166a617324155bb55eba6819eb2b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&amp;idt=14650623$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Soule De Bas, B.</creatorcontrib><creatorcontrib>Farkas, D.</creatorcontrib><title>Molecular dynamics simulations of diffusion mechanisms in NiAl</title><title>Acta materialia</title><description>Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated six-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed six-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.</description><subject>Applied sciences</subject><subject>Chemical interdiffusion; diffusion barriers</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Diffusion</subject><subject>Diffusion in solids</subject><subject>Exact sciences and technology</subject><subject>Intermetallics</subject><subject>Metals. Metallurgy</subject><subject>Molecular dynamics</subject><subject>Physics</subject><subject>Transport properties of condensed matter (nonelectronic)</subject><issn>1359-6454</issn><issn>1873-2453</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2003</creationdate><recordtype>article</recordtype><recordid>eNqNkElLw0AUgAdRsFZ_gpCLoofo7EkuSiluUPWgnofJywRHstR5qdB_73QRj3p6C99b-Ag5ZvSCUaYvX5hQRaqlkmeUn1OqRJbyHTJieSZSLpXYjfkPsk8OED8oZTyTdESuHvvGwaKxIamWnW09YIK-jY3B9x0mfZ1Uvq4XGKukdfBuO48tJr5LnvykOSR7tW3QHW3jmLzd3rxO79PZ893DdDJLQRTFkOY0K4Stc1lZySXEBxkw4LEA5SoQGYWSaW01ywSXTKmyVMqVVuescCUvxZicbvbOQ_-5cDiY1iO4prGd6xdoeJYrLmnxH1DmKhcRVBsQQo8YXG3mwbc2LA2jZqXVrLWalTNDuVlrNTzOnWwPWATb1MF24PF3WGpFNV_tv95wLmr58i4YBO86cJUPDgZT9f6PS995pYsv</recordid><startdate>20030314</startdate><enddate>20030314</enddate><creator>Soule De Bas, B.</creator><creator>Farkas, D.</creator><general>Elsevier Ltd</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20030314</creationdate><title>Molecular dynamics simulations of diffusion mechanisms in NiAl</title><author>Soule De Bas, B. ; Farkas, D.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c399t-80793af84da424c5371c1c2a42c5edc370cb166a617324155bb55eba6819eb2b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2003</creationdate><topic>Applied sciences</topic><topic>Chemical interdiffusion; diffusion barriers</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Diffusion</topic><topic>Diffusion in solids</topic><topic>Exact sciences and technology</topic><topic>Intermetallics</topic><topic>Metals. Metallurgy</topic><topic>Molecular dynamics</topic><topic>Physics</topic><topic>Transport properties of condensed matter (nonelectronic)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Soule De Bas, B.</creatorcontrib><creatorcontrib>Farkas, D.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Acta materialia</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Soule De Bas, B.</au><au>Farkas, D.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular dynamics simulations of diffusion mechanisms in NiAl</atitle><jtitle>Acta materialia</jtitle><date>2003-03-14</date><risdate>2003</risdate><volume>51</volume><issue>5</issue><spage>1437</spage><epage>1446</epage><pages>1437-1446</pages><issn>1359-6454</issn><eissn>1873-2453</eissn><abstract>Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated six-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed six-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.</abstract><cop>Oxford</cop><pub>Elsevier Ltd</pub><doi>10.1016/S1359-6454(02)00537-2</doi><tpages>10</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1359-6454
ispartof Acta materialia, 2003-03, Vol.51 (5), p.1437-1446
issn 1359-6454
1873-2453
language eng
recordid cdi_proquest_miscellaneous_27852409
source Elsevier
subjects Applied sciences
Chemical interdiffusion
diffusion barriers
Condensed matter: structure, mechanical and thermal properties
Diffusion
Diffusion in solids
Exact sciences and technology
Intermetallics
Metals. Metallurgy
Molecular dynamics
Physics
Transport properties of condensed matter (nonelectronic)
title Molecular dynamics simulations of diffusion mechanisms in NiAl
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-31T02%3A39%3A15IST&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=Molecular%20dynamics%20simulations%20of%20diffusion%20mechanisms%20in%20NiAl&rft.jtitle=Acta%20materialia&rft.au=Soule%20De%20Bas,%20B.&rft.date=2003-03-14&rft.volume=51&rft.issue=5&rft.spage=1437&rft.epage=1446&rft.pages=1437-1446&rft.issn=1359-6454&rft.eissn=1873-2453&rft_id=info:doi/10.1016/S1359-6454(02)00537-2&rft_dat=%3Cproquest_cross%3E27848583%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c399t-80793af84da424c5371c1c2a42c5edc370cb166a617324155bb55eba6819eb2b3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=27848583&rft_id=info:pmid/&rfr_iscdi=true