We have investigated the noncentrosymmetric tetragonal heavy-fermion antiferromagnetic compound CeCuAl3 (T(N)=2.5 K) using inelastic neutron scattering (INS). Our INS results unequivocally reveal presence of three magnetic excitations centered at 1.3, 9.8, and 20.5 meV. These spectral features cannot be explained within framework crystal-electric-field models recourse to Kramers' theorem for a 4f(1) Ce(3+) ion. To overcome these interpretational difficulties, we generalized vibron model...

We report the magnetic and transport properties of a new ternary intermetallic compound, CeRhSn3, using susceptibility, magnetization, specific heat, electrical resistivity, muon-spin relaxation (μSR) neutron diffraction investigations. The dc susceptibility data reveal two phase transitions at 0.9 4 K. overall behavior magnetization indicates ferrimagnetic-type transition near heat also exhibit sharp λ-type anomalies 1 anomaly under application field suggests that K is probably related to...

We have investigated the noncentrosymmetric tetragonal heavy fermion compound $\mathrm{CeAuA}{\mathrm{l}}_{3}$ using muon spin rotation $(\ensuremath{\mu}\mathrm{SR})$, neutron diffraction (ND), and inelastic scattering (INS) measurements. also revisited magnetic, transport, thermal properties. The magnetic susceptibility reveals an antiferromagnetic transition at 1.1 K with, possibly, another near 0.18 K. heat capacity shows a sharp $\ensuremath{\lambda}$-type anomaly in zero field, which...

In this work, we leverage atomistic spin-lattice simulations to examine how magnetic interactions impact the propagation of sound waves through a ferromagnetic material. To achieve this, characterize wave velocity in BCC iron, prototypical material, using three different approaches that are based on oscillations kinetic energy, finite-displacement derived forces, and corrections elastic constants, respectively. Successfully applying these methods within framework, find good agreement with...

The temperature dependence of the dynamic structure factor at next-neighbour distances has been investigated for liquid aluminium. This correlation function is a sensitive parameter changes in local environment and its Fourier transform was measured coherent inelastic neutron scattering experiment. zero frequency amplitude decreases nonlinear way indicates change dynamics around . From that generalized viscosity can be derived which measure stress correlations on distances. longitudinal...

Picosecond ultrasonics is a fast growing and advanced research field with broad application to the imaging characterization of nanostructured materials as well at fundamental level. The aim this paper provide an 3D model based on atomistic spin-lattice simulations laser-induced elastic response in ferromagnetically ordered fcc Ni. advantage such approach possibility take into account laser radiation interaction spins thus characterize magnetic contribution total stress. We analyze atomic...

The intrinsic defect formation in the MoNbTaVW HEA is investigated using atomic scale modelling, goal being to assess its response radiation damage possible use as plasma facing material for fusion reactors. When interstitial defects were modelled, a strong preference form split containing vanadium was observed, even forming when other elements initially placed into structure. Vacancies and Frenkel pair are also modelled discussed. distinct behaviour of this has implications system well...

We present a first-principles molecular dynamics study of the effect shock waves (SWs) propagating in model biological medium. find that SW can cause chemical modifications through varied and complex mechanisms, particular, phosphate-sugar sugar-base bond breaks. In addition, promotes dissociation water molecules, thus enhancing ionic strength Freed protons hydrolyze base sugar rings previously opened by shock. However, many these events are only temporary, bonds reform rapidly. Irreversible...

The behaviour of helium impurities inside metals has been well studied in the last 30 years, however, little attention devoted to atoms liquid metals. Here we have investigated nucleation and coalescence processes eutectic lithium–lead alloys using atomistic simulations. Several key findings regarding He bubbles PbLi are presented. radius versus number calculated temperature range 600–1000 K. trend can be fitted likely extrapolated larger (micrometer size). value thermal expansion is given...

Abstract In this study, the thermal expansion behaviour of equiatomic alloys in Mo–Nb–Ta–Ti–W system is studied to provide a predictive method assess and other high entropy alloy systems. The simulations used are based on first principles density functional perturbation theory quasi-harmonic approximation. Calculations have been predict stability phonon properties increasingly complex their coefficients predicted. These benchmarked against rule-of-mixtures predictions experimental...

Nuclear Pressurised Water Reactors (PWRs) use zirconium alloys as a fuel cladding, preventing the cooling water, at elevated pH using lithium hydroxide, from interacting with fuel. Boron, boric acid, is added to coolant reactivity shim. Future reactor designs are considering removing soluble boron control aid plant simplification. The presence of in absence has, however, been found accelerate corrosion zirconium-based under certain conditions and mechanisms by which this occurs...

Kondo lattice heavy fermion system CeRuSn3 exhibits anomalies in magnetic susceptibility and specific heat at a temperature T ≈ 0.6 K (much lower than the average TK 3.1 K) which are thought to be related antiferromagnetic ordering or spin-glass transition. Our muon spin relaxation (μSR) data show no clear evidence of long range order down 84 mK. However, it reveals slowing fluctuations below K, glassy spin-dynamics seems more appropriate. The inelastic neutron scattering reveal broad...

We present VelCrys, a web-based interactive tool, that allows to perform further post-processing of the elastic tensor in order compute and plot group velocity acoustic waves for any crystal symmetry. also implemented calculation effective magnetic corrections corresponding fractional change under field. apply it dry sandstone, cubic CoPt hcp Co show some program features. In analysis corrections, we find complex landscapes as function ray direction, well field dependence consistent with...

A series of TiZrNb(V) high entropy alloy-based metallic coatings have been deposited using high-power impulse magnetron sputtering (HiPIMS), with variable V concentrations and constant ratios among the other metals. The were analyzed regarding their composition, surface cross-sectional morphologies, microstructure, roughness, mechanical properties, oxidation resistance, thermal stability. structure reveals a transition from bcc crystal to an amorphous phase as concentration increases....

Achieving the theoretical strength of a metallic alloy material is demanding task that usually requires utilizing one or more well-established routes: (1) Decreasing grain size to stop slow down dislocation mobility, (2) adding external barriers pathways, (3) altering crystal structure, (4) combining two previous discrete strategies, is, implementing seeds into an amorphous matrix. Each outlined methods has clear limitations; hence, further improvements are required. We present unique...

Abstract The atomistic mechanisms of damage initiation during high velocity ( v up to 9 km s −1 , kinetic energies 200 keV) impacts W projectiles on a surface have been investigated using parallel molecular-dynamics simulations involving large samples (up 40 million atoms). Various aspects the impacts, where projectile and part target material undergo massive plastic deformation, breakup, melting, vaporization, are analyzed. Different stages penetration process identified through detailed...

Brain dynamics, neuron activity, information transfer in brains, etc., are a vast field where large number of questions remain unsolved. Nowadays, computer simulation is playing key role the study such an immense variety problems. In this work, we explored possibility studying brain dynamics using cellular automata, more precisely famous Game Life (GoL). The model has some important features (i.e., pseudo-criticality, 1/f noise, universal computing), which represent good reasons for its use...