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Calculation of the atomic structure of the ∑ = 13 (θ = 22.6°) [001] twist boundary in gold

✍ Scribed by S.M. Foiles


Book ID
102980584
Publisher
Elsevier Science
Year
1989
Weight
792 KB
Volume
37
Category
Article
ISSN
0001-6160

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✦ Synopsis


The structure of the Z = 13 (6 = 22.6') [OOI] twist boundary in gold is computed using the Embedded Atom Method (EAM). The atomic positions near the boundary are computed and found to be in good agreement with the recent X-ray diffraction results of Fitzsimmons and Sass. The amplitude of the thermal displacements is also computed from the EAM using Monte Carlo simulations and compared with the results for the average Debye-Wailer factor of the boundary obtained by Fitzsimmons. Burke1 and Sass. The vibrational amplitudes of the atoms adjacent to the boundary are found to be larger than in the bulk and the enhancement is greater for vibrations in the plane of the boundary than for vibrations normal to the boundary. These results obtained using the EAM are also compared to results obtained using two diRerent pair interactions. The main difference between the results using the many-body EAM interactions and the pair interactions is that the overall expansion of the boundary is found to bc smaller using the EAM. R&n~&Nous simulons la structure du joint de torsion Z ii: I3 (0 = 22.6') d-axe [OOI]. dans I'or. i I'aide de la methodc dcs atomcs lies (EAM). Nous calculons des positions atomiqucs au voisinage du joint qui sent en bon accord avec Its resultats rSccnts dc Fitzsimmons et Sass en diffraction dcs rayons X. L'amplitudc dcs dcplacemcnts thcrmiqucs cst tgalcmcnt calculcc i partir dc la mcthodc dcs atomes lies en utilisant dcs simulations de Monte Carlo, et comparce aux rcsultats de Fitzsimmons et Sass sur Ie f'actcur de Dcbye-Wallcr mnycn du joint. L'amplitude dcs vibrations dcs atomcs adjacents au joint est supcrieurc ii ccllc dcs autrcs atomcs, el cellc dill'crencc csl plus importantc pour lcs vibrations parallclcs au plan du joint quc pour Its vibrations pcrpcndiculaircs. Nous comparons nos resultats a ccux qu'on obticnt avcz dcux interactions dc paircs dilTerentr5. La principale dilrcrcnce entre Its rcsultats qui utiliscnt Its interactions EAM i plusicurs corps. et CYUX qui utiliscnt Its interactions de paircs rcsidc darts unc dilation gcncralc du joint infcricurc darts Ic premier cas. %usammenla?rwng-Die Struktur dcr [Olj-Drillkorngrcnzc I: = I3 (I) = 22.6') in Gold wird mit dcr Mcthodc dcs eingebcttctcn Atoms (EAM) bercxhnct. Die Atompositionen in der Niihe der Korngrenze wcrden bcrrxhnet; sic stimmen gut miut neueren Ergcbnissen aus Riintgcnmcssungcn von Fitzsimmons und Sass i&rein. Dir Amplitude der therm&hen Verschicbungen wird ebcnfalls mit EAM und einer Monte-Carlo-Simulation berechnet; dicse Ergebnisse werdcn mit den von Fitzsimmons, Burke1 und Sass fur den gcmitteltcn Dcbye-Wailer-Faktor crhaltcnen Ergebnissen verglichen. Die Schwingun8samplitudcn der an dcr Korngrenrc Ieigcnden Atome sind grdlkr als in Volumm. der Faktorr its gr6Oer bit Schwingungen in der Ebcne dsr Korngrenze als normal dazu. Diese Ergcbnisse dcr EAM-Rechnungen werden such mit dejenigen von Reichnungen auf der Basis zweicr verschicdcner Paarwechselwirkungcn verglichen. Der Hauptunterschied zwischen den Virlkiirper-EAM-Wcchxlwirkungen und den Paarwechselwirkungen liegt darin. daB die die gemitteltc Ausdehnung der Korngrcnze sich bei EAM als kleiner ergibt.


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