Phase-field simulations of the effect of temperature and interface for zirconiumδ-hydrides

Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides.In this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium hydride.The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology.The ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q.An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection behaviour.Interestingly,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial energy.However,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack propagation.This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

Formation of quaternary all-d-metal Heusler alloy by Co doping fcc type Ni_(2)MnV and mechanical grinding induced B2–fcc transformation

The structure of the all-d-metal alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x=0–50)is investigated by using theoretical and experimental methods.The first-principles calculations indicate that the most stable structure of the Ni_2MnV alloy is face-centered cubic (fcc)type structure with ferrimagnetic state and the equilibrium lattice constant is 3.60A,which is in agreement with the experimental result.It is remarkable that replacing partial Ni with Co can turn the alloy from the fcc structure to the B2-type Heusler structure as Co content x>37 by using the melting spinning method,implying that the d–d hybridization between Co/Mn elements and low-valent elements V stabilizes the Heusler structure.The Curie temperature T_(C) of all-dmetal Heuser alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x>37)increases almost linearly with the increase of Co due to that the interaction of Co–Mn is stronger than that of Ni–Mn.A magnetic transition from ferromagnetic state to weak magnetic state accompanying with grinding stress induced transformation from B2 to the dual-phase of B2 and fcc has been observed in these all-d-metal Heusler alloys.This phase transformation and magnetic change provide a guide to overcome the brittleness and make the all-d-metal Heusler alloy interesting in stress and magnetic driving structural transition.

Conductive path and local oxygen-vacancy dynamics:Case study of crosshatched oxides

By employing scanning probe microscopy,conductive path and local oxygen-vacancy dynamics have been investigated in crosshatched La_(0.7)Sr_(0.3)MnO_(3) thin films grown onto flat and vicinal LaAlO_(3)(001)single crystal substrates.Consistent with prior studies,the crosshatch topography was observed first by dynamical force microscopy as the epi-stain started to release with increasing film thickness.Second,by using conductive atomic force microscopy(CAFM),conductive crosshatch and dots(locally aligned or random)were unravelled,however,not all of which necessarily coincided with that shown in the in situ atomic force microscopy.Furthermore,the current-voltage responses were probed by CAFM,revealing the occurrence of threshold and/or memristive switchings.Our results demonstrate that the resistive switching relies on the evolution of the local profile and concentration of oxygen vacancies,which,in the crosshatched films,are modulated by both the misfit and threading dislocations.

Magnetic properties and structure of Ni_80Fe_20/Ni_48Fe_12Cr_40 bilayer films deposited on SiO_2/Si(100) by electron beam evaporation

Ni80Fe20/Ni48Fe12Cr40 bilayer films and Ni80Fe20 monolayer films were deposited at room temperature on SiO2/Si(100) substrates by electron beam evaporation. The influence of the thickness of the Ni48Fe12Cr40 underlayer on the structure, magnetization, and magnetoresistance of the Ni80Fe20/Ni48Fe12Cr40 bilayer film was investigated. The thickness of the Ni48Fe12Cr40 layer varied from about 1 nm to 18 nm while the Ni80Fe20 layer thickness was fixed at 45 nm. For the as-deposited bilayer films the introducing of the Ni48Fe12Cr40 underlayer promotes both the (111) texture and grain growth in the Ni80Fe20 layer. The Ni48Fe12Cr40 underlayer has no significant influence on the magnetic moment of the Ni80Fe20/Ni48Fe12Cr40 bilayer film. However, the coercivity of the bilayer film changes with the thickness of the Ni48Fe12Cr40 underlayer. The optimum thickness of the Ni48Fe12Cr40 underlayer for improving the anisotropic magnetoresistance effect of the Ni80Fe20/Ni48Fe12Cr40 bilayer film is about 5 nm. With a decrease in temperature from 300 K to 81 K, the anisotropic magnetoresistance ratio of the Ni80Fe20 (45 nm)/Ni48Fe12Cr40 (5 nm) bilayer film increases linearly from 2.1% to 4.8% compared with that of the Ni80Fe20 monolayer film from 1.7% to 4.0%.

Approximate expression of Young's equation and molecular dynamics simulation for its applicability

In 1805, Thomas Young was the first to propose an equation(Young's equation) to predict the value of the equilibrium contact angle of a liquid on a solid. On the basis of our predecessors, we further clarify that the contact angle in Young's equation refers to the super-nano contact angle. Whether the equation is applicable to nanoscale systems remains an open question. Zhu et al. [College Phys. 4 7(1985)] obtained the most simple and convenient approximate formula, known as the Zhu–Qian approximate formula of Young's equation. Here, using molecular dynamics simulation, we test its applicability for nanodrops. Molecular dynamics simulations are performed on argon liquid cylinders placed on a solid surface under a temperature of 90 K, using Lennard–Jones potentials for the interaction between liquid molecules and between a liquid molecule and a solid molecule with the variable coefficient of strength a. Eight values of a between 0.650 and 0.825 are used. By comparison of the super-nano contact angles obtained from molecular dynamics simulation and the Zhu–Qian approximate formula of Young's equation, we find that it is qualitatively applicable for nanoscale systems.

Effect of size polydispersity on the structural and vibrational characteristics of two-dimensional granular assemblies

Two-dimensional disordered granular assemblies composed of 2048 polydispersed frictionless disks are simulated using the discrete element method. The height of the first peak of the pair correlation function, g1, the local and global gbond orientational parameters lψ6and ψ6, and the fluctuations of these parameters decrease with increasing polydispersity s,implying the transition from a polycrystalline state to an amorphous state in the system. As s increases, the peak position of the boson peak ωBP shifts towards a lower frequency and the intensity of the boson peak D(ωBP)/ωBP increases, indicating that the position and the strength of the boson peak are controlled by the polydispersity of the system. Moreover, the inverse of the boson peak intensity ωBP/D(ωBP), the shear modulus G, and the basin curvature SIS all have a similar dependence on s, implying that the s dependence of the vibrational density of states at low frequencies likely originates from the s dependence of the basin curvature.

First-principles calculations on elastic, magnetoelastic, and phonon properties of Ni_2FeGa magnetic shape memory alloys

The elastic, magnetoelastic, and phonon properties of Ni_2FeGa were investigated through first-principles calculations.The obtained elastic and phonon dispersion curves for the austenite and martensite phases agree well with available theoretical and experimental results. The isotropic elastic moduli are also predicted along with the polycrystalline aggregate properties including the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The Pugh ratio indicates that Ni_2FeGa shows ductility, especially the austenite phase, which is consistent with the experimental results. The Debye temperatures of the Ni_2FeGa in the austenite and martensite phases are 344 K and 392 K, respectively. It is predicted that the magnetoelastic coefficient is -5.3 × 10~6 J/m^3 and magnetostriction coefficient is between 135 and 55 ppm in the Ni_2FeGa austenite phase.

Influences of post-annealing and internal stress on magnetoresistance properties of Ni_(80)Fe_(20) films

Ni80Fe20 films with thickness about 54 nm were deposited on K9 glass and thermally oxidized silicon substrates at ambient temperature by electron beam evaporation with deposition rate about 1.8 nm/min. The as-deposited films were annealed at 350, 450 and 570 ℃respectively for 1 h. After annealing at 570 ℃, the anisotropic magnetoresistance ratio(RAM) of the films is greatly improved. It increases to 3%3.5% nearly about three times of that of the as-deposited films. The grain size increases with the annealing temperature and the [111] crystal orientation is obviously enhanced after annealing at temperature above 450 ℃. The internal stress in the films deposited on K9 glass is compressive and the resistance measurement shows that (RM∥) is larger than (RM⊥) in these films. However, in the films deposited at the same conditions but on oxidized silicon substrates, the internal stress is tensile and (RM⊥) is larger than (RM∥). The differences of (RM∥) and (RM⊥) in two series of specimens are discussed.

Kinetic analysis and modeling of maize straw hydrochar combustion using a multi-Gaussian-distributed activation energy model

Combustion kinetics of the hydrochar was investigated using a multi-Gaussian-distributed activation energy model(DAEM)to ex-pand the knowledge on the combustion mechanisms.The results demonstrated that the kinetic parameters calculated by the multi-Gaussian-DAEM accurately represented the experimental conversion rate curves.Overall,the feedstock combustion could be divided into four stages:the decomposition of hemicellulose,cellulose,lignin,and char combustion.The hydrochar combustion could in turn be divided into three stages:the combustion of cellulose,lignin,and char.The mean activation energy ranges obtained for the cellulose,lignin,and char were 273.7-292.8,315.1-334.5,and 354.4-370 kJ/mol,respectively,with the standard deviations of 2.1-23.1,9.5-27.4,and 12.1-22.9 kJ/mol,re-spectively.The cellulose and lignin contents first increased and then decreased with increasing hydrothermal carbonization(HTC)temperature,while the mass fraction of char gradually increased.

Composite-fermionization of the mixture composed of Tonks gas and Fermi gas

This paper investigates the ground-state properties of the mixture composed of the strongly interacting Tonks-Girardeau gas and spin polarized Fermi gas confined in one-dimensional harmonic traps, where the interaction between the Bose atoms and Fermi atoms is tunable. With a generalized Bose-Fermi transformation the mixture is mapped into a two-component Fermi gas. The homogeneous Fermi gas is exactly solvable by the Bethe-ansatz method and the ground state energy density can be obtained. Combining the ground-state energy function of the homogeneous system with local density approximation it obtains the ground-state density distributions of inhomogeneous mixture. It is shown that with the increase in boson-fermion interaction, the system exhibits composite-fermionization crossover.

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd_3

Embedded-atom method (EAM) potentials are used to investigate the effects of alloying (e.g. 3d-metals) on the trends of elastic and thermodynamic properties for CuPd 3 alloy. Our calculated lattice parameter, cohesive energy, and elastic constants of CuPd 3 are consistent with the available experimental and theoretical data. The results of elastic constants indicate that all these alloys are mechanically stable. Further mechanical behavior analysis shows that the additions of Cr, Fe, Co, and Ni could improve the hardness of CuPd 3 while V could well increase its ductility. Moreover, in order to evaluate the thermodynamic contribution of 3d-metals, the Debye temperature, phonon density of states, and vibrational entropy for CuMPd 6 alloy are also investigated.

Clustering and Dissolution of Small Helium Clusters in Bulk Tungsten

Density functional theory calculations are conducted to investigate the stability and interactions among small helium(He) clusters in bulk tungsten(W).The lowest energy structure of each cluster for sizes 9) = 1 to 6 is determined.With the formation of He clusters,He defects form in bulk W.The thermodynamics of the clusters are investigated in the temperature range of 1000–2300 K using molecular dynamics.This study provides the information essential to understand small He cluster behavior in bulk W.

Energetics of He and H Atoms in W–Ta Alloys: First-Principle Calculations

Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and W-Ta alloys. Only a single He atom favors a substitutional site in the presence of a nearby vacancy. However, in the coexistence of He and H atoms in the presence of the vacancy, the single H atom favors the tetrahedral interstitial site(TIS) closest to the vacancy, and the He atom takes the vacancy center. The addition of Ta can reduce the formation energy of TIS He or H defects. The substituted Ta affects the charge density distribution in the vicinity of the He atom and decreases the valence electron density of the H atoms. A strong hybridization of the H s states and the nearest W d state s exists in W_(53)He_1 H_1 structure. The sequence of the He p projected DOS at the Fermi energy level is in agreement with the order of the formation energy of the He-H pair in the systems.

Effects of Cu on the martensitic transformation and magnetic properties of Mn_(50)Ni_(40)In_(10) alloy

The structures, the martensitic transformations, and the magnetic properties are studied systematically in Mn50Ni40-xCuxIn10, Mn50-xCuxNi40In10, and Mn50Ni40In10-xCuxalloys. The partial substitution of Ni by Cu reduces the martensitic transformation temperature, but has little influence on the Curie temperature of austenite. Comparatively, the martensitic transformation temperature increases and the Curie temperature of austenite decreases with the partial replacement of Mn or In by Cu. The magnetization difference between the austenite phase and the martensite phase reaches 70 emu/g in Mn50Ni39Cu1In10; a field-induced martensite-to-austenite transition is observed in this alloy.

Electronic Structure and Optical Property Calculation of an Oxygen Vacancy in NH_4H_2PO_4 Crystals

The electronic structure of perfect ammonium dihydrogen phosphate(ADP) and defective ADP with an oxygen(O) vacancy are calculated by screened-exchange hybrid density functional HSE06. The optimized structural parameters of the defective ADP crystal are analyzed. The PO_4 tetrahedron with an O vacancy is distorted and its symmetry is broken. The band gap of the defective ADP with an O vacancy is about 1.5 eV lower than the perfect ADP, which is due to the new O vacancy defect states near the valence band maximum. Moreover, more peaks appear in the low-energy region(lower than 6 eV) in the curves of the linear optical properties for the defective ADP. The results indicate that the O vacancy will significantly influence the laser damage performance of ADP crystals.

Structure and magnetic properties of Mn-doped CuO solids

The CuO doped with 5%20% Mn（molar fraction） solids were sintered from CuO and MnO2 powder at high temperature （1 273 K） for 8 h. X-ray diffraction was used to determine the solid crystallinity and to address the formation of secondary phases. It is found that it is difficult to achieve pure Cu1-xMnxO phase using standard solid phase reaction. However, sintering under a pressure of 27.7 MPa significantly reduces the undesirable second phase CuMn2O4, providing a route to achieve pure Cu1-xMnxO phase. SQUID magnetometry was employed to characterize the magnetic properties. Mn-doped CuO presents ferromagnetic characteristics below 70 K. Electrical transport properties were measured in a current-perpendicular-to-plane（CPP） geometry using the PPMS, which suggests variable-range hopping mechanism.

First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst

Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnO_(x)C_(0.0625)(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity.

Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective CeO_(2) (110) surface

Formaldehyde as an air pollutant to adverse health effects for humanity has been getting attention.The adsorption and dissociation of formaldehyde(HCHO)on the CoxCe1−xO_(2)−δ(110)surface were investigated by the density functional theory(DFT)calculations.We calculated the oxygen vacancy formation energy as the function of its site around dopant Co in detail.The results showed that Co doping was accompanied by compensating oxygen hole spontaneous formation.The adsorption configurations and bindings of HCHO at different locations on the CoxCe1−xO_(2)(110)were presented.Four possible pathways of oxidation of formaldehyde on the catalytic surface were explored.The results suggested that formaldehyde dissociation at different adsorption sites on the doped CeO_(2)(110)—first forming dioxymethylene(CH2O_(2))intermediate,and then decomposing into H2O,H2,CO_(2),and CO molecules.It was found that the presence of cobalt and oxygen vacancy significantly prompted the surface activity of CeO_(2).