Search results for "dynamics."
showing 10 items of 9637 documents
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and elec…
2018
Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems, but modeling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs to treat at least part of the system quantum mechanically to describe adsorption and reactions, while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, and the choice of the solvent and ions, and these need to be explicitly included in the computational model as well; this calls for a thermodynamic ensemble with fixed…
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene
2021
Abstract Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent basis sets were applied to trans-1,3-butadiene and trans-isoprene as the smallest building bricks of β-carotenoids. Their structure and harmonic vibrations were estimated in the complete basis set limit (CBS) using the non-linear least square fit. Optimized geometries and harmonic frequencies, obtained with B3LYP and BLYP density functionals and large basis sets, were favorably repro…
Limit analysis of a beam in bending immersed in an elastoplastic medium
1968
The behavior of the beam-soil system is examined within the scope of the bilateral schematization of ideal elastoplastic bodies, in the following work stages; the expression for the limit load is supplied for each stage: Two peculiar features of the problem are highlighted:1) the “plastic hinge migration” phenomenon, due to the elastic unloading of the material, and2) the successive propagation of plastification in the soil which, being related to the displacement of the hinges in the beam, leads to the identification of the collapse mechanism of the systme.
One- and Two-Dimensional Diffusion of Metal Atoms in Graphene
2008
In the present work, individual Au or Pt atoms in layersconsisting of one or twographene planes have been monitoredin real time at high temperature by high-resolution TEM. Weobtain information about the location of metal atoms ingrapheneandthediffusionmechanisms.Activationenergiesfordiffusion are obtained in a temperature range close to thetemperature of the technically important metal-assisted CVDprocess.Thematerialwassynthesizedinanarcdischarge
Room temperature synthesis of two-dimensional multilayer magnets based on α-CoII layered hydroxides
2022
Research on two-dimensional (2D) materials is one of the most active fields in materials science and nanotechnology. Among the members of the 2D family, layered hydroxides (LHs) represent an exceptional case of study due to their unparalleled chemical versatility which allows the modulation of their physicochemical properties at will. Nowadays, LHs based on earth-abundant metals are key materials in the areas of energy storage and conversion, hybrid materials or magnetism. ɑ-Co hydroxides (Simonkolleite-like structures) are promising phases with tuneable electronic and magnetic properties by ligand modification. However, even in the simple case of ɑ-CoII hydroxychlorides, the preparation of…
Free energy and states of fractional-order hereditariness
2014
AbstractComplex materials, often encountered in recent engineering and material sciences applications, show no complete separations between solid and fluid phases. This aspect is reflected in the continuous relaxation time spectra recorded in cyclic load tests. As a consequence the material free energy cannot be defined in a unique manner yielding a significative lack of knowledge of the maximum recoverable work that can extracted from the material. The non-uniqueness of the free energy function is removed in the paper for power-laws relaxation/creep function by using a recently proposed mechanical analogue to fractional-order hereditariness.
Inverse prediction of local interface temperature during electromagnetic pulse welding via precipitate kinetics
2019
Abstract Interface temperature of electromagnetic pulse welding is difficult to measure by insitu methods. Here, the local temperature rise is investigated using the kinetics of precipitates and dispersoids (transformation or dissolution) at the interface zone (IZ) and affected zone (AZ) of three welds. This fine scale analysis allows estimating of local temperature range for AZ that reaches between 250 and 360 °C on both sides of narrow IZ, while the IZ itself experiences between 360 and 500 °C or even beyond 500 °C. The interface temperature increases with the increasing impact intensity. The current work estimated thermal field based on the precipitate transformations, which occur during…
A computational framework for low-cycle fatigue in polycrystalline materials
2021
Abstract A three-dimensional framework for low-cycle fatigue analysis of polycrystalline aggregates is proposed in this work. First, a cohesive law coupling plasticity and damage is developed for modelling cycle-by-cycle degradation of material interfaces up to complete de-cohesion and failure. The law may model both quasi-static degradation under increasing monotonic load and degradation under cyclic loading, through a coupled plasticity-damage model whose activation and flow rules are formulated in a thermodynamically consistent framework. The proposed interface laws have been then implemented and coupled with a multi-region boundary element formulation, with the aim of analysing low-cycl…
On the improvement of material formability in SPIF operation through tool stirring action
2012
Single-point incremental forming (SPIF) is a quite new sheet-forming process which offers the possibility to deform complex parts without dedicated dies using a single-point tool and a standard three-axis CNC machine. The process mechanics enables higher strains with respect to traditional sheet-forming processes, but particular attention must be given to the maximum forming angle. In this paper, a new approach is proposed to enhance the material formability through a localized sheet heating as a consequence of the friction work caused by elevated tool rotational speeds. AA1050-O, AA1050-H24, and AA6082-T6 were utilized, and the reached temperatures were recorded by thermocouples, fixed to …
Physics based modelling of interface temperatures in machining with multilayer coated tools at moderate cutting speeds
2004
Abstract A new thermal model is presented for turning with tools with multilayer coatings. In the previous paper [Int. J. Mach. Tools Manuf. 43 (2003) 1311] devoted to the thermal problems in dry turning of steels with tools treated with multilayer coatings with an intermediate Al 2 O 3 layer new analytical models for estimating the heat partition to the chip and the average interface temperature were derived and the predictions were compared with experimental results. In this paper, a physics based modelling concept has been applied to both the individual layer and the composite layer approach to develop an estimate of the average and the maximum steady-state chip-tool interface temperatur…