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Journal Articles

Inter-atomic force constants from correlation effects among thermal displacement of atoms in PbTe

Xianglian*; Sakuma, Takashi*; Mohapatra, S. R.*; Uehara, Hiroyuki*; Takahashi, Haruyuki*; Kamishima, Osamu*; Igawa, Naoki

Molecular Simulation, 38(5), p.448 - 451, 2012/04

 Times Cited Count:1 Percentile:3.23(Chemistry, Physical)

Diffuse neutron scattering measurements have been performed on powder PbTe at 10 and 294 K. Oscillatory diffuse scattering intensity is clearly observed at 294 K. Oscillatory form of the diffuse neutron scattering intensity for PbTe was explained on inclusion of correlation effects among thermal displacements of atoms. From the values of correlation effects and Debye-Waller temperature parameter, force constants among the first nearest neighboring atoms was calculated, $$alpha$$ $$_{rm Pb-Te}$$ = 215 eV/nm$$^{2}$$, and the second ones were $$alpha$$ $$_{rm Pb-Pb}$$ =108 eV/nm$$^{2}$$ and $$alpha$$ $$_{rm Te-Te}$$ = 144 eV/nm$$^{2}$$ at 294 K.

Journal Articles

Correlation effects among thermal displacements of atoms in KBr

Sakuma, Takashi*; Xianglian*; Shimizu, Norifumi*; Mohapatra, S. R.*; Isozaki, Nobuhiro*; Uehara, Hiroyuki*; Takahashi, Haruyuki*; Basar, K.*; Igawa, Naoki; Kamishima, Osamu*

Solid State Ionics, 192(1), p.54 - 57, 2011/06

 Times Cited Count:11 Percentile:48.1(Chemistry, Physical)

Diffuse neutron scattering measurements have been performed on powder KBr. The oscillatory scheme of the diffuse scattering intensity is explained by the values of correlation effects among thermal displacements of 1st, 2nd and 3rd nearest neighboring atoms which are almost the same as those in other ionic crystals. Force constants among 1st, 2nd and 3rd nearest neighboring atoms are obtained from the correlation effects at 90 K are 0.83 eV/$AA $^{2}$$, 0.50 eV/$AA $^{2}$$ and 0.41 eV/$AA $^{2}$$, respectively.

Journal Articles

Force constants of Cu crystals from diffuse neutron scattering measurement

Sakuma, Takashi*; Mohapatra, S. R.*; Uehara, Hiroyuki*; Sakai, Ryutaro*; Xianglian*; Takahashi, Haruyuki*; Igawa, Naoki; Basar, K.*

Atom Indonesia, 36(3), p.121 - 124, 2010/12

Diffuse neutron scattering measurement on Cu crystals was performed at 10 K and 300 K and the observed diffuse scattering intensities were analyzed by including the correlation effects among thermal displacements of atoms in the theory. Using the values of correlation effects among neighboring atoms and the values of Debye-Waller temperature parameter, force constants among first, second and third nearest neighboring atoms had been evaluated. The estimated values of force constants among first, second and third nearest neighboring atoms of Cu were 5.58, 3.63 and 2.37 eV/${AA}$ $$^{2}$$ at 300 K, respectively. The relation between correlation effects and the inter-atomic distance is not depending much on the crystal binding types.

Journal Articles

Estimation of inter-atomic force constants and phonon dispersion using correlation effects among thermal displacement of atoms in Ge

Sakuma, Takashi*; Mohapatra, S. R.*; Isozaki, Nobuhiro*; Uehara, Hiroyuki*; Xianglian*; Basar, K.*; Takahashi, Haruyuki*; Kamishima, Osamu*; Igawa, Naoki

Journal of Non-Crystalline Solids, 357(2), p.559 - 562, 2010/01

 Times Cited Count:2 Percentile:18.17(Materials Science, Ceramics)

The oscillatory diffuse scattering intensity of Ge was observed by neutron scattering measurement. The force constants among the first, second and third nearest neighboring atoms in Ge were determined from the values of correlation effects and Debye-Waller temperature parameters. The inter-atomic force constants among the first, second and third nearest neighboring atoms at 80 K in Ge are 363 eV/nm$$^{2}$$, 232 eV/nm$$^{2}$$ and 200 eV/nm$$^{2}$$, respectively.

Journal Articles

Correlation effects among thermal displacements of atoms from diffuse neutron scattering measurements

Sakuma, Takashi*; Mohapatra, S. R.*; Yokokawa, Jo*; Shimizu, Norifumi*; Isozaki, Nobuhiro*; Uehara, Hiroyuki*; Xianglian*; Basar, K.*; Takahashi, Haruyuki*; Kamishima, Osamu*; et al.

Proceedings of 12th Asian Conference on Solid State Ionics and 15th Chinese Conference on Solid State Ionics, p.439 - 445, 2010/00

Diffuse neutron scattering intensities from ionic crystals, covalent crystals and metal crystals are analyzed by including the correlation effects among thermal displacements of atoms into the function describing background intensity. The obtained values of correlation effects among first nearest neighboring atoms are 0.7 near room temperature. The values of the correlation effects do not depend much on the type of the crystal binding near room temperature. The values of correlation effects decrease rapidly with the increase of inter-atomic distances. The correlation effects also decrease with the decrease of temperature.

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