相关论文: Solving the issues of multicomponent diffusion in …
We present a microfluidic method leading to accurate measurements of the mutual diffusion coefficient of a liquid binary mixture over the whole solute concentration range in a single experiment. This method fully exploits solvent…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
Energy carrier transport and recombination in emerging semiconductors can be directly monitored with optical microscopy, leading to the measurement of the diffusion coefficient (D), a critical property for design of efficient optoelectronic…
Coupled nonlinear system of reaction-diffusion equations describing multi-component (species) interactions with heterogeneous coefficients is considered. Finite volume method based approximation for the space is used to construct…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically…
We report an NMR investigation of the superconductivity in BaFe(2)As(2) induced by Co doping (Tc=22K). We demonstrate that Co atoms form an alloy with Fe atoms and donate carriers without creating localized moments. Our finding strongly…
X-ray powder diffraction, electrical resistivity, magnetization, and thermodynamic measurements were conducted to investigate the structure and superconducting properties of TiHfNbTaMo, a novel high-entropy alloy possessing a valence…
High-entropy alloys have shown much interest and unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is likely to be rare and identifying the existence of such alloys has been very…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
We study the diffusivity of a tagged particle in a binary mixture of Brownian particles with non-reciprocal interactions. Numerical simulations reveal that, for a broad class of interaction potentials, non-reciprocity can significantly…
We introduce verifiable criteria for weak posterior consistency of identifiable Bayesian nonparametric inference for jump diffusions with unit diffusion coefficient and uniformly Lipschitz drift and jump coefficients in arbitrary dimension.…
In this work, the four high entropy CoCrFeNiX alloys (X=Mo,Nb,B,Si) were prepared by induction melting to comparatively analyse their structure, nanomechanical properties, and corrosion resistance in the chloride ion environment. The…
Twenty-one distinct AlxCoCrFeNi alloys were rapidly prepared by laser alloying an equiatomic CoCrFeNi substrate with Al powder to create an alloy library ranging x=0.15-1.32. Variations in crystal structure, microstructure and mechanical…
Opals are structures composed of the closed packing of spheres in the size range of nano-to-micro meter. They are sintered to create small necks at the points of contact. We have solved the diffusion problem in such structures. The relation…
The quaternary alloy AlCrTiV has been proposed as both a lightweight high entropy alloy and also a functional spin filter material based on the Heusler structure. Experimental investigations to-date, based on X-ray diffraction, offer…
The study of phase structure of dilute $^3$He - $^4$He solid mixture of different quality is performed by spin echo NMR technique. The diffusion coefficient is determined for each coexistent phase. Two diffusion processes are observed in…
Diffusion preserves the positivity of concentrations, therefore, multicomponent diffusion should be nonlinear if there exist non-diagonal terms. The vast variety of nonlinear multicomponent diffusion equations should be ordered and special…