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arXiv:2604.25808 · Physical Review A

A unified quantum random walk model for internal crystal effects in dynamical diffraction

Owen Lailey, Dusan Sarenac, David G. Cory, Michael G. Huber, Dmitry A. Pushin

physics.app-phphysics.opticsquant-phSubmitted Apr 28, 2026• Announced Apr 29, 2026• 0 citations
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Abstract

The theory of dynamical diffraction (DD) in perfect crystals is the backbone of high-precision neutron and X-ray diffraction experiments, enabling accurate determination of crystal structure factors and the realization of perfect crystal interferometers. In practice, however, real crystals exhibit deformations and imperfections, including surface roughness, defects, temperature gradients, angled crystal faces, and curvature, that degrade interferometer performance and are difficult to model using conventional DD theory, particularly in complex geometries. To address these challenges, a quantum information (QI) model for DD has been under development, with demonstrated experimental agreement for both ideal crystals and in the presence of some imperfections such as surface roughness and defects. Here, we present a unified quantum random walk model that is now suitable for reproducing all established DD effects. We demonstrate this by incorporating a broad range of internal crystal effects influencing DD intensity distributions, including linear temperature gradients, the DD Talbot effect, and angled or miscut crystals. These results establish the QI model as a comprehensive and flexible framework for experimental analysis, as well as for the design of next-generation perfect crystal neutron interferometers and neutron optical components, such as condensing monochromators.

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The theory of dynamical diffraction (DD) in perfect crystals is the backbone of high-precision neutron and X-ray diffraction experiments, enabling accurate determination of crystal structure factors and the realization of perfect crystal interferometers. In practice, however, real crystals exhibit deformations and imperfections, including surface roughness, defects, temperature gradients, angled crystal faces, and curvature, that degrade interferometer performance and are difficult to model using conventional DD theory, particularly in complex geometries. To address these challenges, a quantum information (QI) model for DD has been under development, with demonstrated experimental agreement for both ideal crystals and in the presence of some imperfections such as surface roughness and defects. Here, we present a unified quantum random walk model that is now suitable for reproducing all established DD effects. We demonstrate this by incorporating a broad range of internal crystal effects influencing DD intensity distributions, including linear temperature gradients, the DD Talbot effect, and angled or miscut crystals. These results establish the QI model as a comprehensive and flexible framework for experimental analysis, as well as for the design of next-generation perfect crystal neutron interferometers and neutron optical components, such as condensing monochromators.
The development of novel neutron optics devices that rely on perfect crystals and nanoscale features are ushering in a new generation of neutron science experiments, from fundamental physics to material characterization of emerging quantum materials. However, the standard theory of dynamical diffraction (DD) that analyzes neutron propagation through perfect crystals does not consider complex geometries, deformations, and/or imperfections, which are now becoming a relevant systematic effect in high-precision interferometric experiments. In this work, we expand upon a quantum information (QI) model of DD that is based on propagating a particle through a lattice of unitary quantum gates. We show that the model output is mathematically equivalent to the spherical wave solution of the Takagi-Taupin equations when in the appropriate limit, and that the model can be extended to the Bragg as well as the Laue-Bragg geometry where it is consistent with experimental data. The presented results demonstrate the universality of the QI model and its potential for modeling scenarios that are beyond the scope of the standard theory of DD.
The proper analysis of experiments to measure the quantum-mechanical phase shift due to potential gradients such as gravity across a perfect-silicon-crystal Mach–Zehnder interferometer for neutrons is complicated by the highly dispersive nature of the dynamical diffraction process describing the propagation of neutrons through a perfect crystal. Through dynamical diffraction, a coherent monochromatic incident beam of neutrons that does not exactly satisfy the Bragg condition is split into two currents within each crystal so that there are 16 possible coherent interfering trajectories by which the neutron can traverse the interferometer. In this work, previous calculations of the effects of dynamical diffraction on gravitationally induced phase-shift measurements are extended to include effects in all exit beams and internal effects within the subbeams for both symmetric and skew-symmetric interferometers. For the interferometers used in a recent experiment in which the gravitationally induced phase shift of the neutron is measured with a statistical uncertainty of the order of 1 part in 1000, it is found that these effects predict an increase of a few percent in the magnitude of the phase shift. Additionally, some consequences on the phase and contrast of restricting the beams within and after the interferometer are discussed. Agreement of this theory with experiment and the general applicability of the model is discussed.
By following the trajectories of quantum particles inside a periodic lattice and preserving their classical probabilities for reflection, transmission and absorption at each lattice plane, classical scattering outcomes are obtained. Diffraction phenomena in crystals are reproducible after assigning probability amplitudes to every classical outcome. When applied to X-ray diffraction in reflection geometry, this procedure has provided simple recursive equations to calculated the X-ray reflectivity of crystals with thickness varying since a few atomic layers to infinity. The results are in agreement with the dynamical theory of X-ray diffraction, even when absorption is considered.
Since the invention of perfect crystal neutron interferometry this technique has become an important tool in the realization of many textbook experiments in quantum mechanics. Widely separated coherent beams of thermal neutrons are produced and superposed by dynamical Bragg diffraction from a properly shaped perfect crystal. The observed interference patterns show the characteristic coherence properties of matter waves which arc influenced by the individual particle and by the properties of the experimental device. The verification of the 4π-periodicity of spinor wavefunctions and the realization of thc spin-superposition experiment on B macroscopic scale has become feasible by this technique. A new kind of a quantum beat effect with an energy sensitivity of 2.7 × 20−-19 eV has been observed in a double coil resonance experiment. The influence of gravity and of the Earth's rotation on the wavefunction become visible at a level of an elementary particle with non-zero mass. All the results are in agreement with the formulation of quantum mechanics but, nevertheless, they stimulate discussion about its interpretation. The particle-wave dualism becomes obvious on a macroscopic scale and with a beam of massive particles.
Optical interferometers comprising birefringent-crystal beam displacers, wave plates, and phase shifters serve as stable devices for simulating quantum information processes such as heralded coined quantum walks. Quantum walks are important for quantum algorithms, universal quantum computing circuits, quantum transport in complex systems, and demonstrating intriguing nonlinear dynamical quantum phenomena. We introduce fully controllable polarization-independent phase shifters in optical pathes in order to realize site-dependent phase defects. The effectiveness of our interferometer is demonstrated through realizing single-photon quantum-walk dynamics in one dimension. By applying site-dependent phase defects, the translational symmetry of an ideal standard quantum walk is broken resulting in localization effect in a quantum walk architecture. The walk is realized for different site-dependent phase defects and coin settings, indicating the strength of localization signature depends on the level of phase due to site-dependent phase defects and coin settings and opening the way for the implementation of a quantum-walk-based algorithm.
The authors discuss the coherence properties of neutron scattering from perfect crystals and apply them to the splitting and coherent recombination of a neutron beam in a Laue-type interferometer. They also point out the difference between neutron and x-ray scattering in such devices and discuss the effect of a relative displacement of the various interferometer slabs on the fringe pattern. All this can be done without using the detailed dynamical theory of x-ray scattering. Various experiments are discussed, especially the neutron-gravity experiment of Colella, Overhauser, and Werner, which is analyzed both in the laboratory frame and in a frame freely falling with the neutron beam. The older electron diffraction experiment of Marton et al., and its relevance to the Aharonov---Bohm effect, is also discussed and reinterpreted, because the standard interpretation is not consistent with the results of the neutron experiment. An Appendix presents a general discussion of the transformation to a uniformly accelerated reference frame, as a guide to help analyze future such experiments.