We show how the combination of the spatial autocorrelation function and permeability calculations, applied to 3D X-ray computed tomography data, can yield quantitative information on the anisotropy of both meso-structure and fluid flow in Diesel Particulate Filter (DPF) materials, such as Cordierite and SiC. It was found that both the degree of anisotropy, and the orientation of the permeability and

The microstructure of an Al-Cu-Li alloy sheet is characterised in the solution treated, underaged, and peak aged tempers. Its mechanical response under uniaxial tension is measured at 90 K , 173 K , and 300 K along 0 ∘ , 45 ∘ , and 90 ∘ to the rolling direction. The anisotropic stress-strain curves are interpreted using a polycrystal plasticity model, which implements three hardening modes suggested

We have studied the doping concentration dependence of the thermoelectric (TE) properties for the n- and p-doped CaIn2P2 layered Zintl phase at two fixed temperatures: T = 600 and 900 K through first-principles electronic band structure calculations combined with Boltzmann's transport theory within charge-carrier relaxation time and rigid band approximations. The band structure calculated using the

Analysis of the surface quantum states in quasi-two dimensional organic conductors induced by an external magnetic field is carried out within the quasi-classical approximation. In a magnetic field parallel to the surface along the y direction, these states result from the electronic transitions between the small closed orbits in the vicinity of the Fermi surface which are extremal cross-sections of

We report on ab-initio all electrons spin-polarised density-functional calculations for the band structure, optical spectra and magnetisation of bulk MnAs with NiAs-type lattice structure with emphasis on their dependence on pressure. The aim of this contribution is to show how the investigated properties behave upon compression. Our findings are compared when possible with those reported in the literature

Recently, previous studies have shown that at room temperature, EuNbO3 adopts an orthorhombic structure of Imma space group with a ferromagnetic behaviour. The relevant idea of ⁣this work is to provide a new insight into some electronic and magnetic behaviours of EuNbO3 in orthorhombic structure, which are still unknown, based on the results already found previously. The structural properties have

The influences of chemical disorder and external loading conditions on the reversible structural transformation between hexagonal close-packed (HCP) and face centred cubic (FCC) phases in CrCoFeNi high entropy alloys (HEAs) are studied from first-principles calculations. The generalised planar fault energy curves are utilised to analyse the competition between the transformation and deformation twining

In this current paper, we purpose a ferrielectric mixed (7/2;2) spins Ising model to describe the dendrimer superlattice using Monte Carlo study (MCs). The ground state phase diagrams of dendrimer superlattice with half and integer mixed spins in (DS, EZ ), (JσS, EZ ) and (JσS, DS ) planes (DS (or σ): crystal field and Ez : Electric field) were obtained. Typical temperature dependences of thermodynamics

The transfer of plastic sliding through a crystalline interface involves at least a dislocation having a branch in each crystal. The elastic field associated with this elemental configuration has been processed in the past by Belov et al. (1983 A.Y.Belov, A.Chamrov, V.L.Indenbom and J.Lothe , Elastic fields of dislocations piercing the interface of an anisotropic bicrystal , Phys. Stat. Sol. (B) 119

The evolution of deformation texture and microstructure in commercially pure Al (cp-Al) and two Al–Mg alloys (Al–4Mg and Al–6Mg) during cold rolling to a very large strain (true strain εt  ≈ 3.9) was investigated. The development of deformation texture in cp-Al, after rolling, can be considered as pure metal or Copper-type, which is characterised mainly by the presence of Cu {112}<111>, Bs {110}<112>

ABSTRACT We present a fast algorithm for generating Laguerre diagrams with cells of given volumes, which can be used for creating RVEs of polycrystalline materials for computational homogenisation, or for fitting Laguerre diagrams to EBSD or XRD measurements of metals. Given a list of desired cell volumes, we solve a convex optimisation problem to find a Laguerre diagram with cells of these volumes

We use a state-of-the-art, ultrafast camera to probe the nanosecond pulse laser ablation of a metallic glass target in water. The laser-induced plasma of metallic glass is captured for the first time. We further observe a series of shock waves in water and the cavitation bubble on the target surface. The shock waves inherit the rapid expansion of the plasma, satisfying the momentum conservation. But

In this work, the structural, electronic, and dynamical properties of novel half-Heusler (HH) alloy AlNiP are studied by applying first-principles density functional theory (DFT). The structural properties of AlNiP in the LiAlSi-type crystal structure with three different phases (α-phase, β-phase, and γ-phase) in different atomic arrangements are explored. The ‘γ-phase’ of AlNiP is found to be energetically

The spin Hamiltonian parameters (SHPs), local structure and their composition dependences for impurity V4+ in xBaCl2-(30–x)BaO-68B2O3-2V2O5 (x = 0, 2, 5, 10 mol%) glasses are theoretically analyzed by using the perturbation formulae of SHPs for octahedral 3d1 clusters with tetragonal compression. The power law composition functions for the relevant quantities (covalency factor N, relative tetragonal

In this work, a theoretical and experimental study has been carried out with the eutectic Al12.6Si alloy (wt.%) in order to determine and evaluate the transient heat flow parameters, such as metal/mold interfacial heat transfer coefficient (hi), growth and cooling rates (VL and TR, respectively), during upward solidification. The experimental thermal data were obtained via temperature mapping using

(2020). Correction. Philosophical Magazine. Ahead of Print.

The thermodynamics of hydride formation is one of the most important properties of the metal-hydrogen system, and states its potential for further uptake. For this reason, much research is focused on the use of first principle calculations as a predictive tool in the study of hydride stability. In this paper, First-principles density functional calculations were performed to predict the effect of co-substitution

The spinel oxides SnV2O4 and SnCr2O4 are analysed to reveal the mechanical, electronic and magnetic properties using Wien2k software. The negative formation energy and positive elastic constants shows the studied materials are thermodynamically and mechanically favorable. In ferromagnetic (FM) state more energy release than antiferromagnetic (AFM) state. The above room temperature magnetism is elaborated

Since 1998 the primitive relaxation time τ 0(T,P) of the Coupling Model (CM) and the Johari-Goldstein (JG) β-relaxation time τJG (T,P) are shown approximately equal in many glass-formers. The CM relation between τ 0(T,P) and τα (T,P) at any T and P is exact. Additionally from the CM relation τα (T,P)/τ 0(T,P) is exactly invariant to variations of T and P while τα (T,P) is kept constant, and τ 0 is

In this work, numerical computations of image forces and stored energy during the growth of a strain free grain within a recovered matrix containing an array of identical dislocations are performed. A decrease of the stored energy is observed when image forces are attractive and an increase when image forces are repulsive. The variation of elastic energy depends closely on the material elastic anisotropy

Based on the full-potential linearised augmented plane wave plus local orbitals (FP-L/APW + lo) method within the density functional theory (DFT), the structural, electronic, and magnetic calculations of the cubic oxide perovskite NdInO3 compound have been done under the generalised gradient approximation (GGA). The exchange and correlation (XC) potential is defined as GGA framework in the analyses

The states of a single dopant centre in zinc-blende GaN-based conical quantum dots with spherical cap are theoretically investigated by analytically solving the corresponding effective mass equation taking advantage of the localisation of the ionised impurity at the cone apex. Nonlinear optical response is analysed through the calculation of the coefficients of optical absorption, relative refractive

The thermodynamic and surface properties of the ternary Al–Cu–Fe alloy in the liquid state have been computed using different models. The thermodynamic properties, such as activity and excess free energy of mixing and the surface properties, such as surface tension have been calculated. The temperature dependence of activity and surface concentration of the components of the ternary Al–Cu–Fe alloy

In this paper, we perform molecular dynamics simulations of a dielectric fluidic material composed of permanent molecular dipoles. The dielectric spectrum features two peaks at lower frequencies than the system phonon frequency. The primary peak is observed at all temperatures studied and shifts toward lower frequencies as the temperature decreases. During this shift, the secondary peak emerges with

Ab initio pseudopotential calculations have been conducted for the superconducting filled skutterudite compounds BaPt 4 Ge 12 , SrPt 4 Ge 12 , and ThPt 4 Ge 12 in order to explore the effect of spin–orbit interaction(SOI) by using the planewave pseudopotential method and the density functional theory. The electronic structure calculations suggest that the density of states at the Fermi level is dominated

Grain boundaries of metallic materials subjected to severe plastic deformation exhibit significantly enhanced diffusivity and excess energy compared with their relaxed poly- or bi-crystalline counterparts even when the macroscopic degrees of freedom are the same in both types of grain boundaries. Boundaries of excess energy are/can be relaxed by annealing. As a first step in accounting for this experimentally

In this present report, we have extensively forecasted thermodynamic, magneto-electronic and structural properties of new Co-based full-Heuslers with the help of density functional theory. The stable ground state and cohesive energy approve the stability in Fm-3 m ferromagnetic phase possessing a direct forbidden bandgap within mBJ functional. Band profile and density of states define half-metallic

Theoretical analysis typically involves imaginary-time correlation functions. Inferring real-time dynamical response functions from this information is notoriously difficult. However, as we articulate here, it is straightforward to compute imaginary-time correlators from the measured frequency dependence of (real-time) response functions. In addition to facilitating comparison between theory and experiment

We measured the electric conductivity of large (25 × 50 mm) graphene films as a function of number of layers in the range of 1–20 layers. We also calculated the energy gap for such samples using density function theory. Our results showed a conductivity slightly above that of ITO for monolayer graphene and an exponential decrease as the number of graphene layers increased. Both experimental and simulation

Bilayer molybdate Sr 3Mo 2O 7 has been successfully synthesized by a modified solid-state reaction method. Magnetization measurements show that the compound is a paramagnetic material with a weak spin-glass state below about 4.5 K. Fitting to the magnetic susceptibility under a high magnetic field based on the Currie–Weiss law yields a magnetic moment of about 1.61  μB per Mo atom. The temperature

Ausforming is being widely used to overcome the kinetics barrier in nanostructured bainitic steels and to enhance its practical industrial applications. It would also affect the microstructural characteristics and consequently the resultant mechanical performance. This article aims to investigate the tensile behaviour of nano bainite obtained from plastically deformed primary austenite at three different

In this contribution, we show that the distortion gradient plasticity recently proposed by our group, characterised by a higher-order plastic potential leading to reliable predictions under non-proportional loading, can predict experimental data of literature on the cyclic torsion of copper wires of diameter ranging from 18 to 42  μm. To reach our goal, we plug our recent constitutive proposal in a

Molecular dynamics simulations were used to study the atomic mechanisms of deformation of nanocrystalline gold with 2.65–18 nm in grain size to explore the inverse Hall–Petch effect. Based on the mechanical responses, particularly the flow stress and the elastic-to-plastic transition, one can delineate three regimes: mixed (10–18 nm, dislocation activities and grain boundary sliding), inverse Hall-Petch

Inconsistencies exist in literature regarding the effect of prior austenite grain size (PAGS) on the extent and kinetics of bainite transformation. Attempts have been made in the present work to address these issues in a low-alloy carbide-free bainitic steel using dilatometry, over a range of PAGS. The bainite transformation kinetics in the above-mentioned conditions have been analysed quantitatively

Structural, electronic and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La, Nd and Gd) are calculated using generalised gradient approximation along with Hubbard potential (GGA + U) within the frame work of density functional theory (DFT). It is observed that the calculated lattice constants are decreases as going from La→Gd due to the lanthanide’s contraction and found consistent

In order to obtain high-quality single grains of the Al-Cu-Ru icosahedral quasicrystal (iQC), suitable for a structure analysis, the crystal growth conditions with the self-flux method have been studied. The melts of the master alloys with the compositions of Al57.0+xCu39.5-xRu3.5 (x = 0, 2.5, 5, 7.5, 10) and Al62.0Cu34.0+y Ru4.0-y (y = 0, 0.5, 1.5) were held at 1150°C for 2 h, then cooled down to

Void nucleation, growth and coalescence have been identified as the leading cause of ductile damage in metallic materials. To understand the underlying deformation and damage mechanisms, extensive theoretical, experimental and simulation efforts have been attempted on spherically voided metals. In this work, molecular dynamics simulations are performed to analyze the uniaxial straining deformation

The microstructure evolution and property change of four kinds of low silicon cast aluminum alloy exposed to heat for 0–50 h at 200°C were studied by means of Brinell hardness test, tensile property test, friction and wear property test and XRD analysis. The results show that with increasing thermal exposure time, the tensile strength of each group of samples decreased and the amount of wear increased

In this study, the structural, electronic, mechanical, lattice dynamical and thermodynamic characteristics of Tin+1SiNn ( n= 1, 2 and 3) MAX phase compounds were investigated using the first principle calculations. These ternary nitride compounds were found to be stable and synthesisable, and the results on the stability nature of them were also evaluated for the possible α and β phases. α- Ti4SiN3was

Surface tension is a key property to materials. In this work, the surface tension of the binary alloys Ag-X (Au, Cu, Ce, Bi, Sn, Sb, In, Ni, Y, Pd) is carried out by using Butler Model over enter composition ratio at a certain temperature. According to calculation results, the increasing surface tension of the Ag-X (Cu, Au, Ni, Y, Pd) alloy is accompanied by the composition increases. For Ag-Sn alloy

X-ray photon correlation spectroscopy is used to study the dynamics of the glass former B2O3 across the glass transition temperature, Tg. The obtained data confirm that while the structural relaxation drives the density rearrangements in the liquid phase, a beam-induced dynamics is the dominant effect around and below Tg. The use of a hybrid photon counting detector allows us to obtain high-quality

The phase diagrams and magnetizations in a tetragonal Ising nanoparticle have been investigated by using the effective-field theory with correlations and the core–shell model. For the spin-1/2 atoms in the shell, a transverse field is included to cant their spin direction. The results show that they are heavily dependent on the given physical parameters. The ferrimagnetic behaviours, as well as novel

The mechanical properties of metals used as structural materials are significantly affected by hot (or warm) plastic working. Therefore, it is industrially important to predict the microscopic behaviour of materials in the deformation process during heat treatment. In this process, a number of nuclei are generated in the vicinity of grain boundaries owing to thermal fluctuation or the coalescence of

The structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575-1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature

We perform molecular dynamics simulations to investigate the void evolution dynamics in single-crystal iron deformed under uniaxial, biaxial and triaxial loading conditions. We find that the void density is highest for the triaxial case while it is lowest for the uniaxial case. The average void growth rate is highest for the uniaxial case while it is lowest for the triaxial case. The individual void

Recently, Wang et al. [Nat. Commun. 10 (2019) 2284] report a new compound, Ti2InB2, a stable boron-based ternary phase in the Ti-In-B system. This predicted compound is successfully synthesised using a solid-state reaction route and its space group is confirmed as P 6 ¯ m 2 (No. 187). In this work, the structural stability, mechanical properties, and thermal conductivity of the new hexagonal ternary

Nuclear γ-resonance time-domain interferometry (TDI) was used to investigate the dynamics of the model glass-former o-terphenyl (OTP) at the μs timescale and close to the peak of the static structure factor ( qmax=1.4 Å−1) employing a recently introduced 3-lines scheme. The measured relaxation times (τ) agree with those available in the literature and confirm that in OTP the dynamics are dominated

ABSTRACT The ultimate goal of neuroscience is to ultimately understand how the brain functions. The advancement of brain imaging shows us how the brain continuously alternates complex activity patterns and experimentally reveals how these patterns are responsible for memory, association, reasoning, and countless other tasks. Two fundamental parameters, dilution (the number of connections per node)

Through the simulations performed with the Surface Evolver, we explored the T1s and the eight-fold vertex related topological changes in the square cuboid frame by changing the axial ratio λ and the liquid fraction ϕ. A stability diagram is provided to illustrate the instabilities encountered in any quasi-static process. Metastable film configurations are always accompanied by pre-emptive instabilities

Recently, the AlB2-type compounds (such as AlB2 and MgB2) which exhibit Dirac Nodal Line (DNLs) semimetal on their electronic band structure and Phononic Weyl Nodal Straight Lines (PTWNLs) on their phonon spectrum, have received wide attentions on their novel properties. Up to date, no comparative studies have been investigated on their electronic structures, phonon spectrum, and electron phonon coupling

The morphometric approach is a powerful ansatz for decomposing the chemical potential for a complex solute into purely geometrical terms. This method has proven accuracy in hard spheres, presenting an alternative to comparatively expensive (classical) density functional theory approaches. Despite this, fundamental questions remain over why it is accurate and how one might include higher-order terms

We study by computer simulation the dynamics of hydration water in solution with lysozyme upon approaching the glassy state of water. We calculate the self-density correlation function at different wavelengths to test the Mode Coupling Theory (MCT) of glassy dynamics at different length scales. The results show a strict and clear relation of the behaviour of the structural relaxation with the cage

We provide a detailed derivation of the mode-coupling equations for a colloidal liquid confined by two parallel smooth walls. We introduce irreducible memory kernels for the different relaxation channels thereby extending the projection operator technique to colloidal liquids in slit geometry. Investigating both the collective dynamics as well as the tagged-particle motion, we prove that the mode-coupling

As the length scale of sample dimensions is reduced to the micron and sub-micron scales, the strength of various materials has been observed to increase with decreasing size, a fact commonly referred to as the 'sample size effect'. In this work, the influence of temperature on the sample size effect in copper is investigated using in situ microcompression testing at 25, 200 and 400 °C in the SEM on

Growing layers on elastic substrates are capable of creating a wide variety of surface morphologies. Moderate growth generates a regular pattern of sinusoidal wrinkles with a homogeneous energy distribution. While the critical conditions for periodic wrinkling have been extensively studied, the rich pattern formation beyond this first instability point remains poorly understood. Here we show that upon

Disclosing the origin of convolutions in the mammalian brain remains a scientific challenge. Primary folds form before we are born: they are static, well defined, and highly preserved across individuals. Secondary folds occur and disappear throughout our entire life time: they are dynamic, irregular, and highly variable among individuals. While extensive research has improved our understanding of primary

Nanowires offer a unique approach for the bottom up assembly of electronic and photonic devices with the potential of integrating photonics with existing technologies. The anisotropic geometry and mesoscopic length scales of nanowires also make them very interesting systems to study a variety of size-dependent phenomenon where finite size effects become important. We will discuss the intriguing size-dependent

Integral membrane proteins comprise approximately 30% of the sequenced genomes, and there is an immediate need for their high-resolution structural information. Currently, the most reliable approach to obtain these structures is x-ray crystallography. However, obtaining crystals of membrane proteins that diffract to high resolution appears to be quite challenging, and remains a major obstacle in structural

(2017). Corrigendum. Philosophical Magazine. Ahead of Print.

(2017). Corrigendum. Philosophical Magazine. Ahead of Print.