The projected atomic structure of a large angle [001]Σ = 5 (θ = 36.9°) twist boundary in gold: Diffraction analysis and theoretical predictions

Abstract The projected atomic structure of a large angle [001]Σ = 5 (θ = 36.9°) twist boundary in Au was determined using X-ray diffraction techniques. The extra reflections resulting from the periodic structure of the boundary were studied using synchrotron radiation. The observed structure factor rules are consistent with the boundary existing in the exact (no translation away from) coincidence configuration. The projected structure was determined using a variable coordinate and reliability factor analysis which was simplified by the low value of Σ, the boundary symmetry and the assumption of a thin boundary region. The structure thus determined consists of groups of atoms which have undergone large rotations about “0”-elements in the planes immediately adjacent to the boundary. The structure is made up of separate patches of median f.c.c. structure in analogy with small angle boundaries. Various structures calculated by computer relaxation techniques using interatomic potentials are also presented and compared with the diffraction results. These structures also show rotational relaxations about “0”-elements but the degree of the rotation is much smaller than was determined by diffraction leading to a distortion of the median f.c.c. structure. Consequently, there is only limited correspondence between the computer results and experimental observations.

[1]  P. Bristowe,et al.  Computer simulation study of the structure of vacancies in grain boundaries , 1981 .

[2]  T. Schober,et al.  Quantitative observation of misfit dislocation arrays in low and high angle twist grain boundaries , 1970 .

[3]  Stephen L. Sass,et al.  On the analysis of electron diffraction patterns from twist grain boundaries , 1976 .

[4]  J. Schultz.  Diffraction for materials scientists , 1982 .

[5]  J. Budai,et al.  The measurement of grain boundary thickness using X–ray diffraction techniques , 1979 .

[6]  B. Warren,et al.  X-Ray Diffraction , 2014 .

[7]  A. Cottrell,et al.  Dislocations and plastic flow in crystals , 1953 .

[8]  A. Crocker,et al.  The structure of high-angle (001) CSL twist boundaries in f.c.c. metals , 1978 .

[9]  J. Hosson,et al.  Interatomic potentials for alkali metals. A comparative study , 1978 .

[10]  D. W. Pashley,et al.  Electron microscopy and diffraction of twinned structures in evaporated films of gold , 1963 .

[11]  S. Isoda,et al.  Lattice imaging of a grain boundary in crystalline germanium , 1977 .

[12]  D. A. Smith,et al.  An experimental study of coincidence grain boundary structure using displacement fringes , 1974 .

[13]  J. Wendelken,et al.  Au(100): Characterization of reordered and ``normal'' surfaces VIA leed, AES, and ELS , 1978 .

[14]  T. Tan,et al.  The detection of the periodic structure of high-angle twist boundaries , 1975 .

[15]  S. Sass,et al.  Diffraction from periodic arrays of dislocations , 1973 .

[16]  A. Bourret,et al.  The low-angle [011] tilt boundary in germanium II. Theoretical analysis of observed configurations and stability , 1979 .

[17]  Stephen L. Sass,et al.  The atomic structure of a large angle [001] twist boundary in gold determined by a joint computer modelling and X-ray diffraction study , 1980 .

[18]  D. Cherns.  Direct resolution of surface atomic steps by transmission electron microscopy , 1974 .

[19]  A. Bourret,et al.  The low-angle [011] tilt boundary in germanium I. High-resolution structure determination , 1979 .

[20]  S. Sass,et al.  X-ray diffraction study of the structure of small-and large-angle [001] tilt boundaries in gold , 1979 .

[21]  S. Sass,et al.  X-ray diffraction study of large-angle twist grain boundaries , 1976 .

[22]  橋本 初次郎.  W. Bollmann: Crystal Defects and Crystalline Interfaces, Springer-Verlag, Berline・Heidelberg・New York, 1970, 254頁, 24×16cm, DM98, US $27.00. , 1971 .

[23]  C. B. Carter,et al.  The variation of grain boundary structural width with misorientation angle and boundary plane , 1982 .

[24]  H. G. Smith,et al.  Lattice Dynamics of Gold , 1973 .

[25]  W. Bollmann,et al.  Crystal Defects and Crystalline Interfaces , 1970 .

[26]  J. Cohen,et al.  Diff raction f rom Materials , 2006 .

[27]  S. Sass,et al.  X-ray diffraction study of the structure of large-angle [001] twist grain boundaries in gold , 1979 .

[28]  R. Balluffi,et al.  Coincidence lattice model for the structure and energy of grain boundaries , 1981 .

[29]  P. Eisenberger,et al.  X-ray diffraction study of the Ge[001] reconstructed surface , 1981 .

[30]  R. Birgeneau,et al.  Synchrotron X-Ray Study of the Commensurate-Incommensurate Transition of Monolayer Krypton on Graphite , 1981 .

[31]  C. F. Melius,et al.  Pair potentials for fcc metals , 1979 .

[32]  D. Esterling,et al.  Interatomic potentials from experimental phonon spectra II. General results , 1979 .

[33]  J. W. Miller,et al.  Characterization of reordered (001) Au surfaces by positive−ion−channeling spectroscopy, LEED, and AES , 1975 .