Grain boundary structure and its energy of 〈110〉 symmetric tilt boundary in copper

N. Takata, K. Ikeda, F. Yoshida, Hideharu Nakashima, H. Abe

Research output: Contribution to journalConference article

4 Citations (Scopus)

Abstract

In the present study, grain boundary energy and atomic structure of 〈110〈 symmetric tilt boundaries in copper were evaluated by molecular dynamics (MD) simulation. From the simulations, the grain boundary energy of 〈110〉 symmetric tilt boundaries depended on misorientation angle and there were large energy cusps at the misorientation angles which corresponded to (111)∑3 and (113)∑11 symmetric tilt boundaries. It was found that the atomic structure of each 〈110〉 symmetric tilt boundary was described by the combination of three kinds of structural units which consisted of (331)∑19, (111)∑3 and (113)∑11 symmetric tilt boundaries and two single crystal units which consisted of (110)∑1 and (001) ∑1 single crystals. From the the analysis of the excess free volume in each grain boundary, it was found that the energy of structural units depended on the excess free volume of the units and that the misorientation dependence of grain boundary energy agreed with that of the free volume in grain boundaries.

Original languageEnglish
Pages (from-to)807-812
Number of pages6
JournalMaterials Science Forum
Volume467-470
Issue numberII
Publication statusPublished - Dec 1 2004
EventProceedings of the Second Joint International Conferences on Recrystallization and Grain Growth, ReX and GG2, SF2M - Annecy, France
Duration: Aug 30 2004Sep 3 2004

Fingerprint

Copper
Grain boundaries
grain boundaries
Free volume
copper
misalignment
atomic structure
energy
Single crystals
Crystal atomic structure
single crystals
cusps
Molecular dynamics
simulation
molecular dynamics
Computer simulation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Grain boundary structure and its energy of 〈110〉 symmetric tilt boundary in copper. / Takata, N.; Ikeda, K.; Yoshida, F.; Nakashima, Hideharu; Abe, H.

In: Materials Science Forum, Vol. 467-470, No. II, 01.12.2004, p. 807-812.

Research output: Contribution to journalConference article

Takata, N, Ikeda, K, Yoshida, F, Nakashima, H & Abe, H 2004, 'Grain boundary structure and its energy of 〈110〉 symmetric tilt boundary in copper', Materials Science Forum, vol. 467-470, no. II, pp. 807-812.
Takata, N. ; Ikeda, K. ; Yoshida, F. ; Nakashima, Hideharu ; Abe, H. / Grain boundary structure and its energy of 〈110〉 symmetric tilt boundary in copper. In: Materials Science Forum. 2004 ; Vol. 467-470, No. II. pp. 807-812.
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N2 - In the present study, grain boundary energy and atomic structure of 〈110〈 symmetric tilt boundaries in copper were evaluated by molecular dynamics (MD) simulation. From the simulations, the grain boundary energy of 〈110〉 symmetric tilt boundaries depended on misorientation angle and there were large energy cusps at the misorientation angles which corresponded to (111)∑3 and (113)∑11 symmetric tilt boundaries. It was found that the atomic structure of each 〈110〉 symmetric tilt boundary was described by the combination of three kinds of structural units which consisted of (331)∑19, (111)∑3 and (113)∑11 symmetric tilt boundaries and two single crystal units which consisted of (110)∑1 and (001) ∑1 single crystals. From the the analysis of the excess free volume in each grain boundary, it was found that the energy of structural units depended on the excess free volume of the units and that the misorientation dependence of grain boundary energy agreed with that of the free volume in grain boundaries.

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