Separate determination of rms dynamic and static displacements

Vadets, D. I.; Val'chikovskaya, V. A.; Naminskaya, S. E.; Perel, Yu. I.

doi:10.1007/bf00893688

Cited by 4 publications

(2 citation statements)

References 3 publications

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“…However, x-ray diffraction experiments on alloys show consistently that the static rms displacements of atoms from their ideal sites due to the size effect are less than a third of the rms thermal displacements at room temperature, even for alloys for which the sizes of the atoms are very different [14][15][16][17].…”

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confidence: 99%

Core Level Chemical Shifts in Metallic Alloys

1998

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The average chemical shifts and the distribution of the shifts about the average are obtained for CuPd, CuZn, and AgPd alloys using supercells that contain hundreds of atoms. Density functional theory and local density approximation (DFT-LDA) calculations are carried out using the order-N locally self-consistent multiple-scattering method. The DFT-LDA calculations provide reliable predictions for the chemical shifts in the alloys, but the electron spectroscopy for chemical analysis potential model does not. [S0031-9007(98)06901-4]

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confidence: 99%

Core Level Chemical Shifts in Metallic Alloys

1998

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“…Analysis of the experimental Debye-Waller factor shows 5 that the rms displacement of atoms from their average position caused by the size effect is less than one-third the thermal displacement at room temperature, even for alloys with large size differences. 6 This conclusion is borne out by the more sophisticated experimental studies of atomic size effects with the 3 method 7,8 that make use of x rays generated by a synchrotron.…”

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confidence: 99%

Evaluation of isomorphous models of alloys

et al. 1998

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Order-N methods for calculating the electronic structure of clusters containing hundreds of atoms using realistic self-consistent density-functional theory local-density approximation potentials make it possible to test alloy theories more definitively. Tests are carried out on isomorphous models of alloys in which the atoms of each species are treated as identical. In contrast, the order-N calculations lead to a polymorphous model in which all of the atoms are unique. Isomorphous models are seen to reproduce average densities of states and cohesive energies surprisingly well, in spite of their deficiencies in other areas.

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