V. N. Bugaev

Theory of size mismatched alloy systems: many-body Kanzaki forces

A perturbative approach to determining the strain-induced effective interactions in binary alloys with large atomic size mismatch is presented. Using the chemical energy as the reference state, the strain-induced energy of the alloy is cast into a many-body (Kanzaki) force expansion that depends on both the configurational and displacive degrees of freedom. It is shown that the k-space energy expansion is valid for all wavelengths. The theory is then applied to the Cu3Au alloy where, due to the large difference between atomic sizes, considerable relaxations are observed from first-principles calculations. We found that the inhomogeneous contribution () dominates the strain energy in Cu3Au, whereas the homogeneous part (k = 0), notwithstanding its configurational dependence, contributes only a few per cent.

X-ray cross correlation analysis uncovers hidden local symmetries in disordered matter.

We explore the different local symmetries in colloidal glasses beyond the standard pair correlation analysis. Using our newly developed X-ray cross correlation analysis (XCCA) concept together with brilliant coherent X-ray sources, we have been able to access and classify the otherwise hidden local order within disorder. The emerging local symmetries are coupled to distinct momentum transfer (Q) values, which do not coincide with the maxima of the amorphous structure factor. Four-, 6-, 10- and, most prevalently, 5-fold symmetries are observed. The observation of dynamical evolution of these symmetries forms a connection to dynamical heterogeneities in glasses, which is far beyond conventional diffraction analysis. The XCCA concept opens up a fascinating view into the world of disorder and will definitely allow, with the advent of free electron X-ray lasers, an accurate and systematic experimental characterization of the structure of the liquid and glass states.

Of fluctuations and cross-correlations: finding order in disorder

Abstract We present an overview of several diffraction-based techniques used to study disordered systems, with an emphasis on accessing information on higher-order correlations. Appropriately const...

Incommensurate strain-induced ordering of interstitial oxygen in Nb

We present a semi-phenomenological theory of the strain-induced interaction between interstitial oxygen dissolved in Nb and predict an incommensurate oxygen ordering wave which is mediated by the intrinsic bcc instability at k = 2/3(111). We discuss the stability range of this ordering phenomenon, which may play a role in the performance of Nb radio frequency (RF) cavities for high energy particle accelerators.

The incommensurate crystal structure of the Pd5b1-z phase; B ordering driven by elastic interaction between B atoms

Abstract The atomic structure of the incommensurate Pd5B1-z phase has been analysed in detail by selected area electron diffraction and neutron-powder diffraction. That structure is based on a close-packed cubic arrangement of Pd atoms with the B atoms occupying the octahedral sites in a long-range ordered fashion. The ordering pattern of B is an incommensurately modulated one with a modulation vector of a length which changes with the B content (~PdB0.18-0.19) to adapt the ordering pattern continuously to the actual composition. The structure can be conceived to be constituted from “isolated” BPd6 units (also occurring in the previously reported Pd6B phase) and edge-sharing B2Pd10 octahedra units, which occur in a ratio reflecting the actual B content. As predicted on the basis of elastic interactions between B atoms, nearest neighbour B-B pairs occur (the B2Pd10 double octahedra units) in the structure of the Pd5B1-z phase, whereas occurrence of second-nearest neighbour B-B pairs is avoided. For the ideal composition Pd5B the crystal structure of the Pd5B1-z phase corresponds to that of monoclinic UCl5 with U playing the role of B and Cl that of Pd.

Absence of2kFSplitting in the Diffuse Scattering fromCu3Auat the(001)Surface

We report a new type of short-range order correlations at the (001) surface of Cu3Au which no longer produces the 2k(F)-splitting characteristic for the bulk short-range order scattering. We present the temperature dependence of this phenomenon and a theoretical interpretation of its origin. We argue that this new surface effect is caused by a drastic change of the strain-induced interactions at the surface.