Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium
New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determinat...
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Veröffentlicht in: | The Journal of chemical physics 2016-10, Vol.145 (15), p.154102-154102 |
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creator | Mendelev, M. I. Underwood, T. L. Ackland, G. J. |
description | New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature. |
doi_str_mv | 10.1063/1.4964654 |
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I. ; Underwood, T. L. ; Ackland, G. J.</creator><creatorcontrib>Mendelev, M. I. ; Underwood, T. L. ; Ackland, G. J. ; Ames Laboratory (AMES), Ames, IA (United States)</creatorcontrib><description>New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4964654</identifier><identifier>PMID: 27782472</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Computer simulation ; Defects ; Embedded atom method ; High temperature ; MATERIALS SCIENCE ; Melt temperature ; Molecular dynamics ; Monte Carlo simulation ; Phase transitions ; Physics ; Plastic properties ; Radiation damage ; Solid phases ; Temperature dependence ; Titanium ; Transformation temperature</subject><ispartof>The Journal of chemical physics, 2016-10, Vol.145 (15), p.154102-154102</ispartof><rights>Author(s)</rights><rights>2016 Author(s). 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I.</creatorcontrib><creatorcontrib>Underwood, T. L.</creatorcontrib><creatorcontrib>Ackland, G. J.</creatorcontrib><creatorcontrib>Ames Laboratory (AMES), Ames, IA (United States)</creatorcontrib><title>Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.</description><subject>Computer simulation</subject><subject>Defects</subject><subject>Embedded atom method</subject><subject>High temperature</subject><subject>MATERIALS SCIENCE</subject><subject>Melt temperature</subject><subject>Molecular dynamics</subject><subject>Monte Carlo simulation</subject><subject>Phase transitions</subject><subject>Physics</subject><subject>Plastic properties</subject><subject>Radiation damage</subject><subject>Solid phases</subject><subject>Temperature dependence</subject><subject>Titanium</subject><subject>Transformation temperature</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp90U2PFCEQBmBiNO44evAPGKIXNdsrRdNAH836mWziRc-E4SPDphtaoDfuv5fZGTUx0RMHnnopqhB6CuQCCO_fwAUbOeMDu4c2QOTYCT6S-2hDCIVu5ISfoUelXBNCQFD2EJ1RISRlgm7Qj3fuxk1pmV2sOHmsIw6xuqxrmoPBS6rtIugJ-5Rx3TtcwrxOuoYUD9w670wt53iZdKnBhHp73jIsXva6OFyzjqVVzncFpUXjGqqOYZ0fowdeT8U9OZ1b9O3D-6-Xn7qrLx8_X7696swAUDs20JHtdtoDsV4A9Gzn6SCE5oOTVPKBC--1MD21xjrpmSVMSA2ayJ47O_Zb9PyYm1p_qrQOndmbFGPrW0E_EDLIhl4e0ZLT99WVquZQjJsmHV1aiwLZt4dG1oa9RS_-otdpzbF9QVGgwA8Gmnp1VCanUrLzaslh1vlWAVGHnSlQp501--yUuO5mZ3_LX0tq4PURHLq_m-R_0_6Jb1L-A9Viff8TV3ytrw</recordid><startdate>20161021</startdate><enddate>20161021</enddate><creator>Mendelev, M. 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J.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c511t-45294bbaf10df71134bf2577a65e8286567ffa7c32dcde8f4d0478a1a0836ed93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Computer simulation</topic><topic>Defects</topic><topic>Embedded atom method</topic><topic>High temperature</topic><topic>MATERIALS SCIENCE</topic><topic>Melt temperature</topic><topic>Molecular dynamics</topic><topic>Monte Carlo simulation</topic><topic>Phase transitions</topic><topic>Physics</topic><topic>Plastic properties</topic><topic>Radiation damage</topic><topic>Solid phases</topic><topic>Temperature dependence</topic><topic>Titanium</topic><topic>Transformation temperature</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mendelev, M. I.</creatorcontrib><creatorcontrib>Underwood, T. L.</creatorcontrib><creatorcontrib>Ackland, G. 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J.</au><aucorp>Ames Laboratory (AMES), Ames, IA (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2016-10-21</date><risdate>2016</risdate><volume>145</volume><issue>15</issue><spage>154102</spage><epage>154102</epage><pages>154102-154102</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>27782472</pmid><doi>10.1063/1.4964654</doi><tpages>11</tpages><oa>free_for_read</oa></addata></record> |
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source | AIP Journals Complete; Alma/SFX Local Collection |
subjects | Computer simulation Defects Embedded atom method High temperature MATERIALS SCIENCE Melt temperature Molecular dynamics Monte Carlo simulation Phase transitions Physics Plastic properties Radiation damage Solid phases Temperature dependence Titanium Transformation temperature |
title | Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium |
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