Dislocation mutual interactions mediated by mobile impurities and the conditions for plastic instabilities

Matallic alloys, such as Al or Cu, or mild steel, display plastic instabilities in a well defined range of temperatures and deformation rates, a phenomenon known as the Portevin-Le Chatelelier (PLC) effect. The stick-slip behavior, or serration, typical of this effect is due to the discontinuous motion of dislocations as they interact with solute atoms. Here we study a simple model of interacting dislocations and show how the classical Einstein fluctuation-dissipation relation can be used to define the temperature in a range of model parameters and to construct a phase diagram of serration that can be compared to experimental results. Furthermore, performing analytical calculations and numerically integrating the equations of motion, we clarify the crucial role played by dislocation mutual interactions in serration

Extraction of main levels of a building from a large point cloud

Horizontal levels are references entities, the base of man-made environments. Their creation is the first step for various applications including the BIM (Building Information Modelling). BIM is an emerging methodology, widely used for new constructions, and increasingly applied to existing buildings (scan-to-BIM). The as-built BIM process is still mainly manual or semi-automatic and therefore is highly time-consuming. The automation of the as-built BIM is a challenging topic among the research community. This study is part of an ongoing research into the scan-to-BIM process regarding the extraction of the principal structure of a building. More specifically, here we present a strategy to automatically detect the building levels from a large point cloud obtained with a terrestrial laser scanner survey. The identification of the horizontal planes is the first indispensable step to produce an as-built BIM model. Our algorithm, developed in C++, is based on plane extraction by means of the RANSAC algorithm followed by the minimization of the quadrate sum of points-plane distance. Moreover, this paper will take an in-depth look at the influence of data resolution in the accuracy of plane extraction and at the necessary accuracy for the construction of a BIM model. A laser scanner survey of a three floors building composed by 36 scan stations has produced a point cloud of about 550 million points. The estimated plane parameters at different data resolution are analysed in terms of distance from the full points cloud resolution

Slip line growth as a critical phenomenon

We study the growth of slip line in a plastically deforming crystal by numerical simulation of a double-ended pile-up model with a dislocation source at one end, and an absorbing wall at the other end. In presence of defects, the pile-up undergoes a second order non-equilibrium phase transition as a function of stress, which can be characterized by finite size scaling. We obtain a complete set of critical exponents and scaling functions that describe the spatiotemporal dynamics of the slip line. Our findings allow to reinterpret earlier experiments on slip line kinematography as evidence of a dynamic critical phenomenon.Comment: 4 pages, 4 figure

Novel metastable metallic and semiconducting germaniums

By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase with four-membered rings, less dense than diamond and compressible into \beta-tin phase (tI4) was found. A metallic bct-5 phase, mechanically stable down to room conditions appeared between diamond and tI4. mC16 is a narrow-gap semiconductor, while bct-5 is metallic and potentially still superconducting in the very low pressure range. This finding may help resolving outstanding experimental issues.Comment: 6 figure

Magnetoresistance in the spin-orbit kondo state of elemental bismuth

Materials with strong spin-orbit coupling, which competes with other particle-particle interactions and external perturbations, offer a promising route to explore novel phases of quantum matter. Using LDA + DMFT we reveal the complex interplay between local, multi-orbital Coulomb and spin-orbit interaction in elemental bismuth. Our theory quantifies the role played by collective dynamical fluctuations in the spin-orbit Kondo state. The correlated electronic structure we derive is promising in the sense that it leads to results that might explain why moderate magnetic fields can generate Dirac valleys and directional-selective magnetoresistance responses within spin-orbit Kondo metals

All-t2g electronic orbital reconstruction of monoclinic MoO2 battery material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO2. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo 4d-bands, we unearth the importance of multi-orbital electron interactions to MoO2 parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO2 battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials

All-t2g electronic orbital reconstruction of monoclinic MoO2 battery material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO2. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo 4d-bands, we unearth the importance of multi-orbital electron interactions to MoO2 parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO2 battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials

Comprehensive Molecular Representation from Equivariant Transformer

We implement an equivariant transformer that embeds molecular net charge and spin state without additional neural network parameters. The model trained on a singlet/triplet non-correlated \ce{CH2} dataset can identify different spin states and shows state-of-the-art extrapolation capability. We found that Softmax activation function utilised in the self-attention mechanism of graph networks outperformed ReLU-like functions in prediction accuracy. Additionally, increasing the attention temperature from $\tau = \sqrt{d}$ to $\sqrt{2d}$ further improved the extrapolation capability. We also purposed a weight initialisation method that sensibly accelerated the training process

Theoretical and Experimental Investigations on Solid State Reactions: Phase Transition Mechanisms, Ionic Conduction, Domain Formation and Interface Reactivity

In the practice of solid state chemistry, structural phase transitions are fairly common events. Nonetheless, their understanding, in terms of both: A rationalization of the observed changes in symmetry pattern and; An understanding of the mechanisms allowing for a particular transformation, are outstanding problems. The thermodynamic classification of phase transitions distinguishes between first and second order transitions, on the basis of the discontinuous behavior of quantities related to first or second derivatives of the free energy, respectively. Small atomic displacements are typically associated with second order phase transitions, and latent heat changes amount to a few calories per gram only. Additionally, the symmetries of the phases surrounding the transition are typically in the relation of a group and a subgroup. Reconstructive phase transitions, on the contrary, involve breaking of (large) parts of the bond scaffolding of the initial structure, and exhibit drastic changes at the transition point, with large latent heat and hysteresis effects. The corresponding atomic displacements can be in the order of the lattice parameters, and no group-subgroup is found, between the symmetry of the phases. These type of transitions have generally a strong first-order character. Landau theory accounts for continuous, second-order phase transitions. As a phenomenological theory, it does not establish the existence of a phase transition, which remains an experimental fact. It only bridges microscopic characteristics, like space-group symmetries and structural changes, or phonon softening effects, with measurable macroscopic quantities. Therein, distortions are carried by an order parameter, which fully specifies the form of the analytical variational free energy. The latter is continuous and derivable with respect to temperature, pressure and atomic displacement, at the transition point. First order, non-continuous phase transitions are still within the scope of Landau theory in the mentioned special case of the existence of a group-to-(isotropic) subgroup relationship. In the majority of cases, however, and for the most interesting phase transitions (for basic and applied research), such a relationship is missing, making the choice of an order parameter less straightforward. Most of the allotropic transformations of the elements, many intermetallic systems, and numerous insulating systems belongs to this class. This class also includes most interesting and fundamental electronic effects, like metallization in perovskites or spinel oxides for example. This very simple fact of a missing symmetry condition has helped reinforcing the opinion of first-order phase transitions being a world apart, and possibly contributed to discouraging a firm theory to develop, able to account for their transformation mechanisms and the change of physical properties across phase transition. The thermodynamic distinction between first and second order phase transitions is too narrow, as, in case of first order phase transitions, it embraces both weakly discontinuous transition and reconstructive ones, where bonds are being strongly modified. Especially, a mean to qualify the distance between two structures (geometric, with respect to symmetry, a.s.o.), is missing. Clearly, a group-subgroup relationship may, and typically does imply shortest shifting distances, as a tiny atomic displacement can already do for a symmetry lowering. Naively, missing such a relation means no constraints, and apparently no means to conclude at a connection of two structures in general, let alone a full mechanistic analysis. First order phase transitions proceed by nucleation and subsequent growth of the new phase from the initial one. Different from (second-order) continuous phase transitions, they do imply coexistence of the transforming motifs. The discontinuity in some order parameter between the two phases is driven by lowering of the free energy as the new phase forms. However, close to the transition, the original phase remains metastable, and a fluctuation is needed to cause the formation of the new phase to set in. Such a process responds to thermal changes, and depending on the height of the nucleation barrier, its rate may be slower or faster. In the former case, large deviations from equilibrium may be required to achieve transformation to the stable phase, which means that large hysteresis effects will be observed in the course of transformation. The intent of this work consists in giving a face to the intermediate configurations appearing in first order phase transitions, in solid-solid reconstructive processes. Apart of a mechanistic elucidation, consisting in answering the question “Which atomic displacements bring structural motif A into structural motif B ?”, another purpose of this work is a rather pedagogical one, that is, showing that first-order phase transitions can be understood in detail, not only in principle but in fact. The core of the examples illustrated in this work is concerned with phase transformations where pressure represents the thermodynamic controlling parameter. Pressure is extensively used in chemical synthesis, as a mean to achieve novel properties, optical or mechanical just to mention a few. Additionally, reports on novel high-pressure polymorphs are regularly appearing. In this sense, pressure is a relevant parameter for approaching fundamental questions in solid state chemistry