arXiv subjects

Laurent Proville

Publications and source records attributed to Laurent Proville.

14 recordsLinked to original sources

arXiv2026

Revisiting quantum effects on dislocation glide in bcc metals from DFT calculations and machine-learning potentials

Quantum zero-point effects have been long proposed to explain a well-known discrepancy between the low-temperature flow stresses of body-centered cubic metals and corresponding atomistic models of plastic flow. Previous investigations on quantum effects relied on empirical interatomic potentials, which poorly reproduce dislocation energy landscapes compared to density functional theory (DFT) calculations. Here, we revisit this problem using DFT and machine-learning interatomic potentials (MLIPs). We show that while quantum effects do contribute to dislocation glide at low temperature, their magnitude is much lower than previously reported, and insufficient to reconcile atomistic predictions with experiments. Our results thus reopen a long-standing question and challenge for predictive atomistic modeling, on a fundamental property of crystals.

cond-mat.mtrl-sci↗

arXiv2015

Hydrogen and vacancy clustering in zirconium

The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional theory evidence a strong binding of H to small vacancy clusters. The hydrogen effect on large vacancy loops is modeled through its interaction with the stacking faults. A thermodynamic modeling of H segregation on the various faults, relying on ab initio binding energies, shows that these faults are enriched in H, leading to a decrease of the stacking fault energies. This is consistent with the trapping of H by vacancy loops observed experimentally. The stronger trapping, and thus the stronger stabilization, is obtained for vacancy loops lying in the basal planes, i.e. the loops responsible for the breakaway growth observed under high irradiation dose.

cond-mat.mtrl-sci↗

arXiv2009

Depinning of a discrete elastic string from a two dimensional random array of weak pinning points

The present work is essentially concerned with the development of statistical theory for the low temperature dislocation glide in concentrated solid solutions where atom-sized obstacles impede plastic flow. In connection with such a problem, we compute analytically the external force required to drag an elastic string along a discrete two-dimensional square lattice, where some obstacles have been randomly distributed. The corresponding numerical simulations allow us to demonstrate a remarkable agreement between simulations and theory for an obstacle density ranging from 1 to 50 % and for lattices with different aspect ratios. The theory proves efficient on the condition that the obstacle-chain interaction remains sufficiently weak compared to the string stiffness.

cond-mat.stat-mech↗

arXiv2008

Dynamical structure factor of a nonlinear Klein-Gordon lattice

The quantum modes of a nonlinear Klein-Gordon lattice have been computed numerically [L. Proville, Phys. Rev. B 71, 104306 (2005)]. The on-site nonlinearity has been found to lead to phonon bound states. In the present paper, we compute numerically the dynamical structure factor so as to simulate the coherent scattering cross section at low temperature. The inelastic contribution is studied as a function of the on-site anharmonicity. Interestingly, our numerical method is not limited to the weak anharmonicity and permits one to study thoroughly the spectra of nonlinear phonons.

cond-mat.mtrl-sci↗

arXiv2008

Depinning transition for a screw dislocation in a model solid solution

On the basis of the classical dislocation theory, the Solid Solution Hardening (SSH) is commonly ascribed to the pinning of the edge dislocations. At the atomic level, the theoretical study of the dislocation cores contrasts with such a prediction. Using the static molecular simulations with some interatomic effective potentials, we demonstrate numerically that the critical resolved shear stress associated to a screw dislocation in a random Ni(Al) single crystal has same order as the edge one. Such a result is imposed by the details of the dislocation stacking fault and the core dissociation into Shockley partials. The SSH statistical theory is employed to tentatively predict analytically the data acquired through our atomistic simulations at different Al concentration.

cond-mat.mtrl-sci↗

arXiv2005

Quantum breathers in a nonlinear Klein Gordon lattice

The quantum modes of a nonlinear Klein Gordon lattice have been computed numerically [L. Proville, Phys. Rev. B, vol. 71, 104306 (2005)]. The on-site nonlinearity has been found to lead to a phonon pairing and consequently some phonon bound states. In the present paper, the time dependent Wannier transform of these states is shown to exhibit a breather-like behavior, i.e., it is spatially localized and time-periodic. The typical time the lattice may sustain such breather states is studied as a function of the trapped energy and the intersite lattice coupling.

quant-ph↗

arXiv2004

Atomistic mechanisms for the ordered growth of Co nano-dots on Au(788): comparison of VT-STM experiments and multi-scaled calculations

Hetero-epitaxial growth on a strain-relief vicinal patterned substrate has revealed unprecedented 2D long range ordered growth of uniform cobalt nanostructures. The morphology of a Co sub-monolayer deposit on a Au(111) reconstructed vicinal surface is analyzed by Variable Temperature Scanning Tunneling Microscopy (VT-STM) experiments. A rectangular array of nano-dots (3.8 nm x 7.2 nm) is found for a particularly large deposit temperature range lying from 60 K to 300 K. Although the nanodot lattice is stable at room temperature, this paper focus on the early stage of ordered nucleation and growth at temperatures between 35 K and 480 K. The atomistic mechanisms leading to the nanodots array are elucidated by comparing statistical analysis of VT-STM images with multi-scaled numerical calculations combining both Molecular Dynamics for the quantitative determination of the activation energies for the atomic motion and the Kinetic Monte Carlo method for the simulations of the mesoscopic time and scale evolution of the Co submonolayer.

cond-mat.mtrl-sci↗

arXiv2001

Ordering of atomic mono-layers on a (001) cubic crystal surface

The self-organization of a chemi-sorbed mono-layer is studied as a two dimensional ordering process in presence of surface stress. As proved previously for a single phase separation, a steady surface state is yielded from the competition between the domain boundary energy and the surface stress elastic energy. In the present letter, the resulting patterns are shown to depend on the interplay between the symmetries of both the internal layer order and the underlying crystal. For experimental relevance, our study is focussed on a (001) copper surface and we believe to enhance a route to stabilize novel surface nanostructures.

cond-mat.mtrl-sci↗

arXiv2001

Many-polaron states in the Holstein-Hubbard model

A variational approach is proposed to determine some properties of the adiabatic Holstein-Hubbard model which describes the interactions between a static atomic lattice and an assembly of fermionic charge carriers. The sum of the electronic energy and the lattice elastic energy is proved to have minima with a polaron structure in a certain domain of the phase diagram. Our analytical work consists in the expansion of these energy minima from the zero electronic transfer limit which remarkably holds for a finite amplitude of the onsite Hubbard repulsion and for an unbounded lattice size.

cond-mat.str-el↗

arXiv2001

Kinetics of coherent order-disorder transition in $Al_3 Zr$

Within a phase field approach which takes the strain-induced elasticity into account, the kinetics of the coherent order-disorder transition is investigated for the specific case of $Al_3 Zr$ alloy. It is shown that a microstructure with cubic $L1_2$ precipitates appears as a transient state during the decomposition of a homogeneous disordered solid solution into a microstructure with tetragonal $DO_{23}$ precipitates embedded into a disordered matrix. At low enough temperature, favored by a weak internal stress, only $L1_2$ precipitates grow in the transient microstructure preceding nucleation of the $DO_{23}$ precipitates that occurs exclusively at the interface of the solid solution with the $L1_2$ precipitates. Analysis of microstructures at nanoscopic scale shows a characteristic rod shape for the $DO_{23}$ precipitates due to the combination of their tetragonal symmetry and their large internal stress.

cond-mat.mtrl-sci↗

arXiv2001

Self-organization of (001) cubic crystal surfaces

Self-organization on crystal surface is studied as a two dimensional spinodal decomposition in presence of a surface stress. The elastic Green function is calculated for a $(001)$ cubic crystal surface taking into account the crystal anisotropy. Numerical calculations show that the phase separation is driven by the interplay between domain boundary energy and long range elastic interactions. At late stage of the phase separation process, a steady state appears with different nanometric patterns according to the surface coverage and the crystal elastic constants.

cond-mat.mtrl-sci↗

arXiv2000

Mobile Bipolarons in the Adiabatic Holstein-Hubbard Model in 1 and 2 dimensions

The bound states of two electrons in the adiabatic Holstein-Hubbard model are studied numerically in one and two dimensions from the anticontinuous limit. This model involves a competition between a local electron-phonon coupling (with a classical lattice) which tends to form pairs of electrons and the repulsive Hubbard interaction $U \geq 0$ which tends to break them. In 1D, the ground-state always consists in a pair of localized polarons in a singlet state. They are located at the same site for U=0. Increasing U, there is a first order transition at which the bipolaron becomes a spin singlet pair of two polarons bounded by a magnetic interaction. The pinning mode of the bipolaron soften in the vicinity of this transition leading to a higher mobility of the bipolaron which is tested numerically. In 2D, and for any $U$, the electron-phonon coupling needs to be large enough in order to form small polarons or bipolarons instead of extended electrons. We calculate the phase diagram of the bipolaron involving first order transitions lines with a triple point. A pair of polarons can form three types of bipolarons: a) on a single site at small $U$, b) a spin singlet state on two nearest neighbor sites for larger $U$ as in 1D and c) a new intermediate state obtained as the resonant combination of four 2-sites singlet states sharing a central site, called quadrisinglet. The breathing and pinning internal modes of bipolarons in 2D generally only weakly soften and thus, they are practically not mobile. On the opposite, in the vicinity of the triple point involving the quadrisinglet, both modes exhibit a significant softening. However, it was not sufficient for allowing the existence of a classical mobile bipolaron (at least in that model).

cond-mat.str-el↗

arXiv2000

Small Bipolarons in the 2-dimensional Holstein-Hubbard Model. I The Adiabatic Limit

The spatially localized bound states of two electrons in the adiabatic two-dimensional Holstein-Hubbard model on a square lattice are investigated both numerically and analytically. The interplay between the electron-phonon coupling g, which tends to form bipolarons and the repulsive Hubbard interaction $\upsilon \geq 0$, which tends to break them, generates many different ground-states. There are four domains in the $g,\upsilon$ phase diagram delimited by first order transition lines. Except for the domain at weak electron-phonon coupling (small g) where the electrons remain free, the electrons form bipolarons which can 1) be mostly located on a single site (small $\upsilon$, large g); 2) be an anisotropic pair of polarons lying on two neighboring sites in the magnetic singlet state (large $\upsilon$, large g); or 3) be a "quadrisinglet state" which is the superposition of 4 electronic singlets with a common central site. This quadrisinglet bipolaron is the most stable in a small central domain in between the three other phases. The pinning modes and the Peierls-Nabarro barrier of each of these bipolarons are calculated and the barrier is found to be strongly depressed in the region of stability of the quadrisinglet bipolaron.

cond-mat.supr-con↗

arXiv2000

Small Bipolarons in the 2-dimensional Holstein-Hubbard Model. II Quantum Bipolarons

We study the effective mass of the bipolarons and essentially the possibility to get both light and strongly bound bipolarons in the Holstein-Hubbard model and some variations in the vicinity of the adiabatic limit. Several approaches to investigate the quantum mobility of polarons and bipolarons are proposed for this model. It is found that the bipolaron mass generally remains very large except in the vicinity of the triple point of the phase diagram, where the bipolarons have several degenerate configurations at the adiabatic limit (single site (S0), two sites (S1) and quadrisinglet (QS)), while the polarons are much lighter. This degeneracy reduces the bipolaron mass significantly. The triple point of the phase diagram is washed out by the lattice quantum fluctuations which thus suppress the light bipolarons. We show that some model variations, for example a phonon dispersion may increase the stability of the (QS) bipolaron against the quantum lattice fluctuations. The triple point of the phase diagram may be stable to quantum lattice fluctuations and a very sharp mass reduction may occur, leading to bipolaron masses of the order of 100 bare electronic mass for realistic parameters. Thus such very light bipolarons could condense as a superconducting state at relatively high temperature when their interactions are not too large, that is, their density is small enough. This effect might be relevant for understanding the origin of the high Tc superconductivity of doped cuprates far enough from half filling.

cond-mat.supr-con↗