Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO2
Systematic molecular dynamics simulations of low energy cascades have been performed to examine how threshold displacement events are effected by changes in crystal structure. Exploiting the structural proximity of the rutile, anatase and brookite polymorphs of TiO2, a quantitative examination of de...
Uložené v:
| Vydané v: | Materials chemistry and physics Ročník 147; číslo 1-2; s. 311 - 318 |
|---|---|
| Hlavní autori: | , , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
Elsevier B.V
15.09.2014
|
| Predmet: | |
| ISSN: | 0254-0584, 1879-3312 |
| On-line prístup: | Získať plný text |
| Tagy: |
Pridať tag
Žiadne tagy, Buďte prvý, kto otaguje tento záznam!
|
| Abstract | Systematic molecular dynamics simulations of low energy cascades have been performed to examine how threshold displacement events are effected by changes in crystal structure. Exploiting the structural proximity of the rutile, anatase and brookite polymorphs of TiO2, a quantitative examination of defect production has been carried out including detailed defect analysis and the determination of values of the threshold displacement energy (Ed). Across all polymorphs comparable values of Ed are reported for oxygen at around 20 eV, with the value for Ti in rutile (73 ± 2 eV) significantly higher than that in brookite (34 ± 1 eV) and anatase (39 ± 1 eV). Quantifying defect formation probability as a function of Primary Knock-on Atom (PKA) energy, simulations in rutile indicate a consistent reduction in defect formation at energies higher than Ed relative to anatase and brookite. Defect cluster analysis reveals a significant proportion of di-Frenkel pairs in anatase at Ti PKA energies around Ed. These clusters, which are stabilised by the localisation of two Frenkel pairs, are associated with a recombination barrier of approximately 0.19 eV. As such, annihilation is likely under typical experimental conditions which suggests an expected increase in the measured Ti value of Ed. Identical O defect populations produced at the threshold by the O PKA in both rutile and anatase explain the comparable values of Ed. At higher O PKA energies, the commencement of defect production on both sublattices in anatase is observed in contrast to the confinement of defects to the O sublattice in rutile. The overall trends reported are consistent with in-situ irradiation experiments and thermal spike simulations, suggesting the contrasting radiation response of the polymorphs of TiO2 is apparent during the initial stages of defect production.
•Systematic calculation of threshold displacement energies (Ed) in TiO2 polymorphs.•Ti Ed values of 73, 39 and 34 eV for rutile, anatase and brookite.•Comparable O values of Ed at around 20 eV.•Resilience to displacements and defect formation at higher energies in rutile.•Build up of transient, localized di-Frenkel pair defects in anatase. |
|---|---|
| AbstractList | Systematic molecular dynamics simulations of low energy cascades have been performed to examine how threshold displacement events are effected by changes in crystal structure. Exploiting the structural proximity of the rutile, anatase and brookite polymorphs of TiO2, a quantitative examination of defect production has been carried out including detailed defect analysis and the determination of values of the threshold displacement energy (Ed). Across all polymorphs comparable values of Ed are reported for oxygen at around 20 eV, with the value for Ti in rutile (73 ± 2 eV) significantly higher than that in brookite (34 ± 1 eV) and anatase (39 ± 1 eV). Quantifying defect formation probability as a function of Primary Knock-on Atom (PKA) energy, simulations in rutile indicate a consistent reduction in defect formation at energies higher than Ed relative to anatase and brookite. Defect cluster analysis reveals a significant proportion of di-Frenkel pairs in anatase at Ti PKA energies around Ed. These clusters, which are stabilised by the localisation of two Frenkel pairs, are associated with a recombination barrier of approximately 0.19 eV. As such, annihilation is likely under typical experimental conditions which suggests an expected increase in the measured Ti value of Ed. Identical O defect populations produced at the threshold by the O PKA in both rutile and anatase explain the comparable values of Ed. At higher O PKA energies, the commencement of defect production on both sublattices in anatase is observed in contrast to the confinement of defects to the O sublattice in rutile. The overall trends reported are consistent with in-situ irradiation experiments and thermal spike simulations, suggesting the contrasting radiation response of the polymorphs of TiO2 is apparent during the initial stages of defect production.
•Systematic calculation of threshold displacement energies (Ed) in TiO2 polymorphs.•Ti Ed values of 73, 39 and 34 eV for rutile, anatase and brookite.•Comparable O values of Ed at around 20 eV.•Resilience to displacements and defect formation at higher energies in rutile.•Build up of transient, localized di-Frenkel pair defects in anatase. |
| Author | Robinson, M. Marks, N.A. Lumpkin, G.R. |
| Author_xml | – sequence: 1 givenname: M. surname: Robinson fullname: Robinson, M. email: marc.robinson@curtin.edu.au organization: Nanochemistry Research Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia – sequence: 2 givenname: N.A. surname: Marks fullname: Marks, N.A. organization: Discipline of Physics & Astronomy, Curtin University, Perth, WA 6845, Australia – sequence: 3 givenname: G.R. surname: Lumpkin fullname: Lumpkin, G.R. organization: Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, Australia |
| BookMark | eNqNkEtLAzEYRYNUsK3-h7h3xmQyj2YlUnxBoQvrUkIe3zipM0lJUqH_3im6EFdd3dU93HtmaOK8A4SuKckpofXtNh9k0h0Mu-4Q84LQMidVTkh9hqZ00fCMMVpM0JQUVZmRalFeoFmMW0JoQymbovfXFPY67YPssYEdOANOA_YtTl2A2PneYGPjrpcaBnAJg4PwYSFi63DYJ9vDDZZOJhlhTINV8P7TJsAbuy4u0Xkr-whXvzlHb48Pm-Vztlo_vSzvV5ku2SJlqqhYqzjloCQtasKhpZyX7TjXGEXqhmlWcqakKQkvJDO0qVSpGFFtIxlTbI74D1cHH2OAVuyCHWQ4CErE0ZPYij-exNGTIJUYPY3du39dbZNM1rsUpO1PIix_CDBe_LIQRNT2qNHYADoJ4-0JlG9UrZDg |
| CitedBy_id | crossref_primary_10_1016_j_radphyschem_2020_109114 crossref_primary_10_1016_j_commatsci_2018_04_063 crossref_primary_10_1063_1_4971794 crossref_primary_10_1002_jccs_201900071 crossref_primary_10_1016_j_matchemphys_2019_122414 crossref_primary_10_1088_1361_651X_aa9193 crossref_primary_10_1016_j_nimb_2016_09_031 crossref_primary_10_1016_j_tsf_2019_137421 crossref_primary_10_1016_j_surfcoat_2020_126708 crossref_primary_10_1063_1_5045491 crossref_primary_10_1111_jace_14836 crossref_primary_10_1002_pssb_201900623 crossref_primary_10_1016_j_commatsci_2015_12_041 crossref_primary_10_1016_j_egypro_2017_08_108 crossref_primary_10_1016_j_mtla_2023_101907 crossref_primary_10_3389_fphy_2023_1124924 crossref_primary_10_1016_j_commatsci_2019_109293 crossref_primary_10_1088_1361_651X_aae21b crossref_primary_10_1016_j_fusengdes_2018_04_035 crossref_primary_10_1016_j_nimb_2019_05_062 crossref_primary_10_1016_j_nimb_2024_165285 crossref_primary_10_1103_PhysRevB_101_014412 crossref_primary_10_1080_14786435_2024_2372826 crossref_primary_10_1103_PhysRevApplied_10_064040 |
| Cites_doi | 10.1088/0953-8984/23/43/435004 10.1016/j.nimb.2006.11.069 10.1038/278219a0 10.1039/b517931a 10.1103/PhysRevE.84.046704 10.1103/PhysRevB.85.104105 10.1063/1.1329672 10.1016/j.nimb.2008.03.098 10.1080/00337578308207397 10.1016/j.nimb.2010.02.091 10.1016/j.nimb.2006.01.003 10.1063/1.1323224 10.1088/0953-8984/24/37/375402 10.1016/j.nimb.2005.04.065 10.1016/j.jnucmat.2004.09.021 10.1088/0953-8984/17/6/008 10.1016/0029-5493(75)90035-7 10.1088/0034-4885/18/1/301 10.1063/1.2976010 10.1080/10420159508220015 10.1016/j.jnucmat.2004.07.037 10.1080/08927029108022432 10.1088/0953-8984/25/35/355402 10.1103/PhysRevB.77.214201 |
| ContentType | Journal Article |
| Copyright | 2014 Elsevier B.V. |
| Copyright_xml | – notice: 2014 Elsevier B.V. |
| DBID | AAYXX CITATION |
| DOI | 10.1016/j.matchemphys.2014.05.006 |
| DatabaseName | CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Engineering Chemistry |
| EISSN | 1879-3312 |
| EndPage | 318 |
| ExternalDocumentID | 10_1016_j_matchemphys_2014_05_006 S0254058414003058 |
| GroupedDBID | --K --M -~X .~1 0R~ 1B1 1RT 1~. 1~5 4.4 457 4G. 5GY 5VS 7-5 71M 8P~ 9JN AABNK AABXZ AACTN AAEDT AAEDW AAEPC AAIAV AAIKJ AAKOC AALRI AAOAW AAQFI AAXUO ABFNM ABJNI ABMAC ABNEU ABXDB ABXRA ABYKQ ACDAQ ACGFS ACIWK ACRLP ADBBV ADEZE AEBSH AEKER AENEX AEZYN AFKWA AFRZQ AFTJW AGHFR AGUBO AGYEJ AHHHB AIEXJ AIKHN AITUG AIVDX AJBFU AJOXV ALMA_UNASSIGNED_HOLDINGS AMFUW AMRAJ AXJTR BKOJK BLXMC CS3 DU5 EBS EFJIC EFLBG EJD EO8 EO9 EP2 EP3 F5P FDB FIRID FNPLU FYGXN G-Q GBLVA IHE J1W KOM M24 M37 M41 MAGPM MO0 N9A O-L O9- OAUVE OGIMB OZT P-8 P-9 P2P PC. Q38 RIG RNS ROL RPZ SDF SDG SDP SES SPC SPCBC SPD SSM SSQ SSZ T5K XPP ZMT ~02 ~G- 29M 9DU AAQXK AATTM AAXKI AAYWO AAYXX ABWVN ACLOT ACNNM ACRPL ACVFH ADCNI ADMUD ADNMO AEIPS AEUPX AFFNX AFJKZ AFPUW AGQPQ AIGII AIIUN AKBMS AKRWK AKYEP ANKPU APXCP ASPBG AVWKF AZFZN BBWZM CITATION EFKBS FEDTE FGOYB G-2 HMV HVGLF HZ~ NDZJH R2- SEW SMS SPG WUQ ~HD |
| ID | FETCH-LOGICAL-c438t-b253fb919eba12609ef1994f584ddb0673c3493bad4092a3d175b4b30bf7a33b3 |
| ISICitedReferencesCount | 26 |
| ISICitedReferencesURI | http://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=Summon&SrcAuth=ProQuest&DestLinkType=CitingArticles&DestApp=WOS_CPL&KeyUT=000338820600043&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D |
| ISSN | 0254-0584 |
| IngestDate | Tue Nov 18 22:35:07 EST 2025 Sat Nov 29 01:38:34 EST 2025 Fri Feb 23 02:26:41 EST 2024 |
| IsDoiOpenAccess | false |
| IsOpenAccess | true |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 1-2 |
| Keywords | Oxides Computer modelling and simulation Microstructure Radiation damage |
| Language | English |
| LinkModel | OpenURL |
| MergedId | FETCHMERGED-LOGICAL-c438t-b253fb919eba12609ef1994f584ddb0673c3493bad4092a3d175b4b30bf7a33b3 |
| OpenAccessLink | https://espace.curtin.edu.au/bitstream/20.500.11937/42127/2/199437_199437.pdf |
| PageCount | 8 |
| ParticipantIDs | crossref_primary_10_1016_j_matchemphys_2014_05_006 crossref_citationtrail_10_1016_j_matchemphys_2014_05_006 elsevier_sciencedirect_doi_10_1016_j_matchemphys_2014_05_006 |
| PublicationCentury | 2000 |
| PublicationDate | 2014-09-15 |
| PublicationDateYYYYMMDD | 2014-09-15 |
| PublicationDate_xml | – month: 09 year: 2014 text: 2014-09-15 day: 15 |
| PublicationDecade | 2010 |
| PublicationTitle | Materials chemistry and physics |
| PublicationYear | 2014 |
| Publisher | Elsevier B.V |
| Publisher_xml | – name: Elsevier B.V |
| References | Henkelman, Uberuaga, Jnsson (bib21) 2000; 113 Henkelman, Jnsson (bib22) 2000; 113 Ringwood, Kesson, Ware, Hibberson, Major (bib10) 1979; 278 Buck (bib11) 1995; 133 Marks, Thomas, Smith, Lumpkin (bib16) 2008; 266 Smith, Bacorisen, Uberuaga, Sickafus, Ball, Grimes (bib5) 2005; 17 Nordlund, Wallenius, Malerba (bib4) 2006; 246 Todorov, Smith, Trachenko, Dove (bib18) 2006; 16 Kinchin, Pease (bib1) 1955; 18 Richardson (bib13) 1983; 79 Xu, Henkelman (bib25) 2008; 129 Ziegler, Ziegler, Biersack (bib3) 2010; 268 Ziegler, Biersack, Littmark (bib20) 1985 Lumpkin, Smith, Blackford, Thomas, Whittle, Marks, Zaluzec (bib7) 2008; 77 Robinson, Marks, Whittle, Lumpkin (bib8) 2012; 85 Johansson, Mills, Jacobsen (bib23) 1998 Thomas, Marks, Begg (bib6) 2007; 254 Thomas, Marks, Corrales, Devanathan (bib14) 2005; 239 Qin, Kuo, Whittle, Middleburgh, Robinson, Marks, Lumpkin (bib17) 2013; 25 Matsui, Akaogi (bib19) 1991; 6 Smith, Zaluzec (bib12) 2005; 336 Norgett, Robinson, Torrens (bib2) 1975; 33 Domain, Becquart, Malerba (bib24) 2004; 335 Xu, Osetsky, Stoller (bib26) 2012; 24 Robinson, Marks, Lumpkin (bib9) 2012; 86 Uberuaga, Bai (bib15) 2011; 23 Béland, Brommer, El-Mellouhi, Joly, Mousseau (bib27) 2011; 84 Smith (10.1016/j.matchemphys.2014.05.006_bib5) 2005; 17 Todorov (10.1016/j.matchemphys.2014.05.006_bib18) 2006; 16 Ziegler (10.1016/j.matchemphys.2014.05.006_bib20) 1985 Thomas (10.1016/j.matchemphys.2014.05.006_bib6) 2007; 254 Xu (10.1016/j.matchemphys.2014.05.006_bib25) 2008; 129 Robinson (10.1016/j.matchemphys.2014.05.006_bib8) 2012; 85 Henkelman (10.1016/j.matchemphys.2014.05.006_bib22) 2000; 113 Kinchin (10.1016/j.matchemphys.2014.05.006_bib1) 1955; 18 Thomas (10.1016/j.matchemphys.2014.05.006_bib14) 2005; 239 Domain (10.1016/j.matchemphys.2014.05.006_bib24) 2004; 335 Xu (10.1016/j.matchemphys.2014.05.006_bib26) 2012; 24 Lumpkin (10.1016/j.matchemphys.2014.05.006_bib7) 2008; 77 Béland (10.1016/j.matchemphys.2014.05.006_bib27) 2011; 84 Henkelman (10.1016/j.matchemphys.2014.05.006_bib21) 2000; 113 Smith (10.1016/j.matchemphys.2014.05.006_bib12) 2005; 336 Qin (10.1016/j.matchemphys.2014.05.006_bib17) 2013; 25 Norgett (10.1016/j.matchemphys.2014.05.006_bib2) 1975; 33 Robinson (10.1016/j.matchemphys.2014.05.006_bib9) 2012; 86 Ringwood (10.1016/j.matchemphys.2014.05.006_bib10) 1979; 278 Marks (10.1016/j.matchemphys.2014.05.006_bib16) 2008; 266 Matsui (10.1016/j.matchemphys.2014.05.006_bib19) 1991; 6 Nordlund (10.1016/j.matchemphys.2014.05.006_bib4) 2006; 246 Buck (10.1016/j.matchemphys.2014.05.006_bib11) 1995; 133 Uberuaga (10.1016/j.matchemphys.2014.05.006_bib15) 2011; 23 Ziegler (10.1016/j.matchemphys.2014.05.006_bib3) 2010; 268 Richardson (10.1016/j.matchemphys.2014.05.006_bib13) 1983; 79 Johansson (10.1016/j.matchemphys.2014.05.006_bib23) 1998 |
| References_xml | – volume: 278 start-page: 219 year: 1979 ident: bib10 publication-title: Nature – volume: 336 start-page: 261 year: 2005 ident: bib12 publication-title: J. Nucl. Mater. – volume: 86 start-page: 1 year: 2012 ident: bib9 publication-title: Phys. Rev. B – volume: 16 start-page: 1911 year: 2006 ident: bib18 publication-title: J. Mater. Chem. – volume: 23 start-page: 435004 year: 2011 ident: bib15 publication-title: J. Phys. Condens. Matter – year: 1985 ident: bib20 article-title: The Stopping and Range of Ions in Matter – volume: 85 start-page: 104105 year: 2012 ident: bib8 publication-title: Phys. Rev. B – volume: 113 start-page: 9901 year: 2000 ident: bib21 publication-title: J. Chem. Phys. – volume: 113 start-page: 9978 year: 2000 ident: bib22 publication-title: J. Chem. Phys. – volume: 133 start-page: 141 year: 1995 ident: bib11 publication-title: Radiat. Eff. Defects Solids – volume: 266 start-page: 2665 year: 2008 ident: bib16 publication-title: Nucl. Instrum. Meth. B – volume: 18 start-page: 1 year: 1955 ident: bib1 publication-title: Rep. Prog. Phys. – volume: 84 start-page: 046704 year: 2011 ident: bib27 publication-title: Phys. Rev. E – volume: 17 start-page: 875 year: 2005 ident: bib5 publication-title: J. Phys. Condens. Matter – volume: 25 start-page: 355402 year: 2013 ident: bib17 publication-title: J. Phys. Condens. Matter – volume: 6 start-page: 4 year: 1991 ident: bib19 publication-title: Mol. Simul. – volume: 268 start-page: 1818 year: 2010 ident: bib3 publication-title: Nucl. Instrum. Meth. B – volume: 129 start-page: 114104 year: 2008 ident: bib25 publication-title: J. Chem. Phys. – volume: 246 start-page: 322 year: 2006 ident: bib4 publication-title: Nucl. Instrum. Meth. B – volume: 77 start-page: 1 year: 2008 ident: bib7 publication-title: Phys. Rev. B – volume: 33 start-page: 50 year: 1975 ident: bib2 publication-title: Nucl. Eng. Des. – volume: 254 start-page: 211 year: 2007 ident: bib6 publication-title: Nucl. Instrum. Meth. B – volume: 24 start-page: 375402 year: 2012 ident: bib26 publication-title: J. Phys. Condens. Matter – volume: 239 start-page: 191 year: 2005 ident: bib14 publication-title: Nucl. Instrum. Meth. B – volume: 335 start-page: 121 year: 2004 ident: bib24 publication-title: J. Nucl. Mater. – start-page: 385 year: 1998 ident: bib23 publication-title: Classical and Quantum Dynamics in Condensed Phase Simulations – volume: 79 start-page: 75 year: 1983 ident: bib13 publication-title: Radiat. Eff. Defects Solids – volume: 23 start-page: 435004 year: 2011 ident: 10.1016/j.matchemphys.2014.05.006_bib15 publication-title: J. Phys. Condens. Matter doi: 10.1088/0953-8984/23/43/435004 – volume: 254 start-page: 211 year: 2007 ident: 10.1016/j.matchemphys.2014.05.006_bib6 publication-title: Nucl. Instrum. Meth. B doi: 10.1016/j.nimb.2006.11.069 – volume: 278 start-page: 219 year: 1979 ident: 10.1016/j.matchemphys.2014.05.006_bib10 publication-title: Nature doi: 10.1038/278219a0 – volume: 16 start-page: 1911 year: 2006 ident: 10.1016/j.matchemphys.2014.05.006_bib18 publication-title: J. Mater. Chem. doi: 10.1039/b517931a – volume: 84 start-page: 046704 year: 2011 ident: 10.1016/j.matchemphys.2014.05.006_bib27 publication-title: Phys. Rev. E doi: 10.1103/PhysRevE.84.046704 – volume: 85 start-page: 104105 year: 2012 ident: 10.1016/j.matchemphys.2014.05.006_bib8 publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.85.104105 – volume: 86 start-page: 1 year: 2012 ident: 10.1016/j.matchemphys.2014.05.006_bib9 publication-title: Phys. Rev. B – volume: 113 start-page: 9901 year: 2000 ident: 10.1016/j.matchemphys.2014.05.006_bib21 publication-title: J. Chem. Phys. doi: 10.1063/1.1329672 – volume: 266 start-page: 2665 year: 2008 ident: 10.1016/j.matchemphys.2014.05.006_bib16 publication-title: Nucl. Instrum. Meth. B doi: 10.1016/j.nimb.2008.03.098 – volume: 79 start-page: 75 year: 1983 ident: 10.1016/j.matchemphys.2014.05.006_bib13 publication-title: Radiat. Eff. Defects Solids doi: 10.1080/00337578308207397 – year: 1985 ident: 10.1016/j.matchemphys.2014.05.006_bib20 – volume: 268 start-page: 1818 year: 2010 ident: 10.1016/j.matchemphys.2014.05.006_bib3 publication-title: Nucl. Instrum. Meth. B doi: 10.1016/j.nimb.2010.02.091 – volume: 246 start-page: 322 year: 2006 ident: 10.1016/j.matchemphys.2014.05.006_bib4 publication-title: Nucl. Instrum. Meth. B doi: 10.1016/j.nimb.2006.01.003 – volume: 113 start-page: 9978 year: 2000 ident: 10.1016/j.matchemphys.2014.05.006_bib22 publication-title: J. Chem. Phys. doi: 10.1063/1.1323224 – volume: 24 start-page: 375402 year: 2012 ident: 10.1016/j.matchemphys.2014.05.006_bib26 publication-title: J. Phys. Condens. Matter doi: 10.1088/0953-8984/24/37/375402 – volume: 239 start-page: 191 year: 2005 ident: 10.1016/j.matchemphys.2014.05.006_bib14 publication-title: Nucl. Instrum. Meth. B doi: 10.1016/j.nimb.2005.04.065 – volume: 336 start-page: 261 year: 2005 ident: 10.1016/j.matchemphys.2014.05.006_bib12 publication-title: J. Nucl. Mater. doi: 10.1016/j.jnucmat.2004.09.021 – volume: 17 start-page: 875 year: 2005 ident: 10.1016/j.matchemphys.2014.05.006_bib5 publication-title: J. Phys. Condens. Matter doi: 10.1088/0953-8984/17/6/008 – start-page: 385 year: 1998 ident: 10.1016/j.matchemphys.2014.05.006_bib23 – volume: 33 start-page: 50 year: 1975 ident: 10.1016/j.matchemphys.2014.05.006_bib2 publication-title: Nucl. Eng. Des. doi: 10.1016/0029-5493(75)90035-7 – volume: 18 start-page: 1 year: 1955 ident: 10.1016/j.matchemphys.2014.05.006_bib1 publication-title: Rep. Prog. Phys. doi: 10.1088/0034-4885/18/1/301 – volume: 129 start-page: 114104 year: 2008 ident: 10.1016/j.matchemphys.2014.05.006_bib25 publication-title: J. Chem. Phys. doi: 10.1063/1.2976010 – volume: 133 start-page: 141 year: 1995 ident: 10.1016/j.matchemphys.2014.05.006_bib11 publication-title: Radiat. Eff. Defects Solids doi: 10.1080/10420159508220015 – volume: 335 start-page: 121 year: 2004 ident: 10.1016/j.matchemphys.2014.05.006_bib24 publication-title: J. Nucl. Mater. doi: 10.1016/j.jnucmat.2004.07.037 – volume: 6 start-page: 4 year: 1991 ident: 10.1016/j.matchemphys.2014.05.006_bib19 publication-title: Mol. Simul. doi: 10.1080/08927029108022432 – volume: 25 start-page: 355402 year: 2013 ident: 10.1016/j.matchemphys.2014.05.006_bib17 publication-title: J. Phys. Condens. Matter doi: 10.1088/0953-8984/25/35/355402 – volume: 77 start-page: 1 year: 2008 ident: 10.1016/j.matchemphys.2014.05.006_bib7 publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.77.214201 |
| SSID | ssj0017113 |
| Score | 2.284517 |
| Snippet | Systematic molecular dynamics simulations of low energy cascades have been performed to examine how threshold displacement events are effected by changes in... |
| SourceID | crossref elsevier |
| SourceType | Enrichment Source Index Database Publisher |
| StartPage | 311 |
| SubjectTerms | Computer modelling and simulation Microstructure Oxides Radiation damage |
| Title | Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO2 |
| URI | https://dx.doi.org/10.1016/j.matchemphys.2014.05.006 |
| Volume | 147 |
| WOSCitedRecordID | wos000338820600043&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| journalDatabaseRights | – providerCode: PRVESC databaseName: Elsevier SD Freedom Collection Journals 2021 customDbUrl: eissn: 1879-3312 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0017113 issn: 0254-0584 databaseCode: AIEXJ dateStart: 19950115 isFulltext: true titleUrlDefault: https://www.sciencedirect.com providerName: Elsevier |
| link | http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwtV1bS-QwFA6DLq4-LLu6ou6FLOyb26FpUtPAvgziXmR1l9WFeZGSNCl4oco4iP_Cv-zJrS3LiBfwpTMTSKfp9_X0JDnnOwh9ZqlJiSQm0QSeJlZJkYhCsYQqXZGaKMZ07YpN8P39YjwWfwaDm5gLc3XGm6a4vhYXzwo1tAHYNnX2EXC3J4UG-A6gwxFgh-ODgD9wirBOTSNWuK1CKABMre1uk92VcbFYLhDA6k5brQiX2QLX5eOLZSOn8IJzewtq4hd5AdjfWd-b3ZNTP6LNKtaN88IDDvwuir6XY7Y37NbAJ6eXPtlr1Db-AnaFAmHfh3-H_TUJwmwAhc_KDKYLpp1Jmvvib62d9dKakVAh69HbTRosrgm_ipnW3S80nAzBl7fDsoOxwXnMaa-mMxS1_3vTtfGHMbTtpOydqrSnKtO8dBLu8xnPBZjJ-dHPnfFuuzHFia-4HQe4gD51IYN3XNdsl6fnxhy-Rq_C_AOPPG_eoIFpltHL7QjfMlrqKVSuoKOOTbhjEz6vccsm3GcTjmzCxw32bPqCA5fgU-PIJWy59Bb9-7ZzuP0jCRU5korRYpqoLKe1EkQYJQnMhIWprbZ0DTdCa2VrHlWUCaqkZqnIJNXgnCqmaKpqLilVdBXNNeeNWUPYcMJrpjn471tMaCEFI9LkNDdECbnF11ERb1pZBbl6WzXlrLwXvHWUtV0vvGbLQzp9jciUwfn0TmUJ7Lu_-8ZT_vMdWuyenvdoDhA1H9CL6mp6fDn5GKh3C2Mkr40 |
| linkProvider | Elsevier |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Structural+dependence+of+threshold+displacement+energies+in+rutile%2C+anatase+and+brookite+TiO2&rft.jtitle=Materials+chemistry+and+physics&rft.au=Robinson%2C+M.&rft.au=Marks%2C+N.A.&rft.au=Lumpkin%2C+G.R.&rft.date=2014-09-15&rft.issn=0254-0584&rft.volume=147&rft.issue=1-2&rft.spage=311&rft.epage=318&rft_id=info:doi/10.1016%2Fj.matchemphys.2014.05.006&rft.externalDBID=n%2Fa&rft.externalDocID=10_1016_j_matchemphys_2014_05_006 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0254-0584&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0254-0584&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0254-0584&client=summon |