Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations
The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of M...
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| Veröffentlicht in: | Journal of phase equilibria and diffusion 2017-06, Vol.38 (3), p.185-194 |
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| container_title | Journal of phase equilibria and diffusion |
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| creator | Cuppari, M. G. Di V. Veiga, R. G. A. Goldenstein, H. Silva, J. E. Guimarães Becquart, C. S. |
| description | The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of Meyer and Entel and the bond order potential (BOP) developed by Müller et al. The suitability of the potentials for investigating structural transformations in Fe was verified using nonequilibrium free energy calculations and molecular dynamics simulations. The results showed that the EAM potential is capable of describing the bcc → fcc and fcc → bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used. |
| doi_str_mv | 10.1007/s11669-017-0524-0 |
| format | Article |
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G. Di V. ; Veiga, R. G. A. ; Goldenstein, H. ; Silva, J. E. Guimarães ; Becquart, C. S.</creator><creatorcontrib>Cuppari, M. G. Di V. ; Veiga, R. G. A. ; Goldenstein, H. ; Silva, J. E. Guimarães ; Becquart, C. S.</creatorcontrib><description>The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of Meyer and Entel and the bond order potential (BOP) developed by Müller et al. The suitability of the potentials for investigating structural transformations in Fe was verified using nonequilibrium free energy calculations and molecular dynamics simulations. The results showed that the EAM potential is capable of describing the bcc → fcc and fcc → bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used.</description><identifier>ISSN: 1547-7037</identifier><identifier>EISSN: 1863-7345</identifier><identifier>EISSN: 1934-7243</identifier><identifier>DOI: 10.1007/s11669-017-0524-0</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Alloys ; Body centered cubic lattice ; Ceramics ; Composites ; Computer simulation ; Crystallography and Scattering Methods ; Embedded atom method ; Energy consumption ; Engineering Thermodynamics ; Face centered cubic lattice ; Free energy ; Glass ; Heat and Mass Transfer ; Lattices ; Metallic Materials ; Molecular dynamics ; Natural Materials ; Phase transitions ; Physics ; Physics and Astronomy ; Simulation ; Thermodynamics</subject><ispartof>Journal of phase equilibria and diffusion, 2017-06, Vol.38 (3), p.185-194</ispartof><rights>ASM International 2017</rights><rights>Journal of Phase Equilibria and Diffusion is a copyright of Springer, 2017.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-b2fc875020ef5011cbc56ce557f412d9b4a3eb1687660165e87fefd1614ef3ce3</citedby><cites>FETCH-LOGICAL-c316t-b2fc875020ef5011cbc56ce557f412d9b4a3eb1687660165e87fefd1614ef3ce3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11669-017-0524-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11669-017-0524-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Cuppari, M. 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The results showed that the EAM potential is capable of describing the bcc → fcc and fcc → bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used.</description><subject>Alloys</subject><subject>Body centered cubic lattice</subject><subject>Ceramics</subject><subject>Composites</subject><subject>Computer simulation</subject><subject>Crystallography and Scattering Methods</subject><subject>Embedded atom method</subject><subject>Energy consumption</subject><subject>Engineering Thermodynamics</subject><subject>Face centered cubic lattice</subject><subject>Free energy</subject><subject>Glass</subject><subject>Heat and Mass Transfer</subject><subject>Lattices</subject><subject>Metallic Materials</subject><subject>Molecular dynamics</subject><subject>Natural Materials</subject><subject>Phase transitions</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Simulation</subject><subject>Thermodynamics</subject><issn>1547-7037</issn><issn>1863-7345</issn><issn>1934-7243</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNp1kLFOwzAQQC0EEqXwAWyWmA13SWwnY1VRWqkSlSiz5bg2uGqSYrsDf4-rMLAw3Q3v3UmPkHuERwSQTxFRiIYBSga8qBhckAnWomSyrPhl3nklmYRSXpObGPcARSNrMSGbtU7JG0tXfUy69QefvI1U9zu6-dTR0m3QfXRD6HTyQx-p7-nCUheGjs7S0PmYbfrmu9NhBG7JldOHaO9-55S8L5638yVbv76s5rM1MyWKxNrCmVpyKMA6DoimNVwYy7l0FRa7pq10aVsUtRQCUHBbS2fdDgVW1pXGllPyMN49huHrZGNS--EU-vxSYQOFyGRTZQpHyoQhxmCdOgbf6fCtENQ5nBrDqRxOncMpyE4xOjGz_YcNfy7_K_0AOWRwtQ</recordid><startdate>20170601</startdate><enddate>20170601</enddate><creator>Cuppari, M. 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G. Di V.</au><au>Veiga, R. G. A.</au><au>Goldenstein, H.</au><au>Silva, J. E. Guimarães</au><au>Becquart, C. S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations</atitle><jtitle>Journal of phase equilibria and diffusion</jtitle><stitle>J. Phase Equilib. Diffus</stitle><date>2017-06-01</date><risdate>2017</risdate><volume>38</volume><issue>3</issue><spage>185</spage><epage>194</epage><pages>185-194</pages><issn>1547-7037</issn><eissn>1863-7345</eissn><eissn>1934-7243</eissn><abstract>The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of Meyer and Entel and the bond order potential (BOP) developed by Müller et al. The suitability of the potentials for investigating structural transformations in Fe was verified using nonequilibrium free energy calculations and molecular dynamics simulations. The results showed that the EAM potential is capable of describing the bcc → fcc and fcc → bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11669-017-0524-0</doi><tpages>10</tpages></addata></record> |
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| subjects | Alloys Body centered cubic lattice Ceramics Composites Computer simulation Crystallography and Scattering Methods Embedded atom method Energy consumption Engineering Thermodynamics Face centered cubic lattice Free energy Glass Heat and Mass Transfer Lattices Metallic Materials Molecular dynamics Natural Materials Phase transitions Physics Physics and Astronomy Simulation Thermodynamics |
| title | Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations |
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