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David Rodney

David Rodney appears in the imported research catalog. Authorship, coauthor and topic links are available while profile ownership is still unclaimed.

ResearcherUnclaimed source record
cond-mat.mtrl-sciArtificial IntelligenceComputational Geometrycond-mat.mes-hallcond-mat.softcond-mat.stat-mecheess.SP

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Published work

9 published item(s)

preprint2026arXiv

A Practical Noise2Noise Denoising Pipeline for High-Throughput Raman Spectroscopy

A lightweight and reproducible denoising pipeline for high-throughput Raman spectroscopy is presented. The approach relies on a one-dimensional convolutional autoencoder trained using a Noise2Noise strategy, requiring neither external spectral libraries nor high signal-to-noise reference spectra for training. From a reduced training subset composed of repeated short-exposure acquisitions, the model learns to reconstruct Raman spectra while efficiently suppressing stochastic noise. The method is evaluated on a heterogeneous mineral sample, using both quantitative spectral fidelity metrics (RMSE, SNR, SSIM) and task-oriented criteria based on unsupervised K-means classification. Results demonstrate that integration times as short as 5 ms per spectrum, which are typically insufficient for reliable interpretation, yield denoised spectra with high fidelity to the reference data while preserving chemically coherent maps. This work provides a practical trade-off between spectral quality and acquisition speed, enabling fast, adaptable Raman workflows compatible with routine laboratory use. It also offers a transferable framework for other one-dimensional spectroscopic modalities.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of α-quartz

A lattice dynamical formalism based on nonaffine response theory is derived for non-centrosymmetric crystals, accounting for long-range interatomic interactions using the Ewald method. The framework takes equilibrated static configurations as input to compute the elastic constants in excellent agreement with both experimental data and calculations under strain. Besides this methodological improvement, which enables faster evaluation of elastic constants without the need of explicitly simulating the deformation process, the framework provides insights into the nonaffine contribution to the elastic constants of α-quartz. It turns out that, due to the non-centrosymmetric lattice structure, the nonaffine (softening) correction to the elastic constants is very large, such that the overall elastic constants are at least 3-4 times smaller than the affine Born-Huang estimat

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Statistical Topology of Bond Networks with Applications to Silica

Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of considerable medium-range order. This article views a material's structure as a collection of local atomic environments that are sampled from some underlying probability distribution of such environments, with the advantage of offering a unified description of both ordered and disordered materials. Crystalline materials can then be regarded as special cases where the underlying probability distribution is highly concentrated around the traditional unit cell. Four descriptors of local atomic environments suitable for disordered bond networks are proposed and applied to molecular dynamics simulations of silica glasses. Each of them reliably distinguishes the structure of glasses produced at different cooling rates, with the $H_1$ barcode and coordination profile providing the best separation.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

First order pyramidal slip of 1/3 <1-210> screw dislocations in zirconium

Atomistic simulations, based either on an empirical interatomic potential or on ab initio calculations, are used to study the pyramidal glide of a 1/3 <1-210> screw dislocation in hexagonal close-packed zirconium. Generalized stacking fault calculations reveal a metastable stacking fault in the first order pyramidal {10-11} plane, which corresponds to an elementary pyramidal twin. This fault is at the origin of a metastable configuration of the screw dislocation in zirconium, which spontaneously appears when the dislocation glides in the pyramidal plane.

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preprint2014arXiv

First-Principles Study of Secondary Slip in Zirconium

Although the favored glide planes in hexagonal close-packed Zr are prismatic, screw dislocations can escape their habit plane to glide in either pyramidal or basal planes. Using abinitio calculations within the nudged elastic band method, we show that, surprisingly, both events share the same thermally activated process with an unusual conservative motion of the prismatic stacking fault perpendicularly to itself. Halfway through the migration, the screw dislocation adopts a nonplanar metastable configuration with stacking faults in adjacent prismatic planes joined by a two-layer pyramidal twin.

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preprint2013arXiv

Computation of the thermal conductivity using classical and quantum molecular dynamics based methods

The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with classical and quantum thermostats. A surprising result is that, at low temperatures, only the classical molecular dynamics technique is in agreement with the experimental data. We argue that this agreement is due to a compensation of errors, and raise the issue of an appropriate method for calculating thermal conductivities at low (below Debye) temperatures.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

On the importance of prismatic/basal interfaces in the growth of (-1012) twins in hexagonal close-packed crystals

The growth process of of (-1012) twins is studied in Magnesium using atomistic simulations. Two twin seeds are considered and both cases, a specific interface, which places face-to-face prismatic and basal planes, plays an important role. This interface has a low energy corresponding to a cusp in the orientation-dependent interface energy of a twinned bicrystal. This interface appears in several published twin structures and for instance accommodates the large deviations of twin interfaces from (-1012) planes reported recently [Zhang et al., Scr. Mater. 67 (2012) 862].

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preprint2011arXiv

Modeling the mechanics of amorphous solids at different length and time scales

We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review studies based on atomistic simulations, with a particular emphasis on the role of the potential energy landscape and of the temperature. At the micrometer scale, we present the different mesoscopic models of amorphous plasticity and show the relation between shear banding and the type of disorder and correlations (e.g. elastic) included in the models. At the macroscopic range, we review the different constitutive laws used in finite element simulations. We end the review by a critical discussion on the opportunities and challenges offered by multiscale modeling and transfer of information between scales to study amorphous plasticity.

0 citations0 reviewsNo code linkedOpen access
preprint2011arXiv

Portable implementation of a quantum thermal bath for molecular dynamics simulations

Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations in condensed systems at low temperature could be simulated by running molecular dynamics simulations in the presence of a colored noise with an appropriate power spectral density. In the present contribution, we show how this method can be implemented in a flexible manner and at a low computational cost by synthesizing the corresponding noise 'on the fly'. The proposed algorithm is tested for a simple harmonic chain as well as for a more realistic model of aluminium crystal. The energy and Debye-Waller factor are shown to be in good agreement with those obtained from harmonic approximations based on the phonon spectrum of the systems. The limitations of the method associated with anharmonic effects are also briefly discussed. Some perspectives for disordered materials and heat transfer are considered.

0 citations0 reviewsNo code linkedOpen access