A robust and intelligent computational framework for assessing diffusion coefficients in alloys

CALTPP: A general program to calculate thermophysical properties

Thermodynamic calculations of phase equilibria of Co–Cr–Pt ternary system and magnetically induced phase separation in the FCC and HCP phases

Diffusion simulation based on atomistic model and mobility determination via Kirkendall experiment for multi-component systems

Experimental and RSM study of hypercrosslinked polystyrene in elimination of lead, cadmium and nickel ions in single and multi-component systems

Thermodynamic assessments have been performed for the Ni-Ti binary and Ni-Cr-Ti ternary system by the CALPHAD method. Combining the experimental and ab initio calculated data on the enthalpies of formation of Ni-Ti compounds, a better description for Ni-Ti phases has been obtained. Based on the new assessments of the binary sub-systems and the recent experimental data on phase equilibria, a reassessment of the Ni-Cr-Ti system was carried out. Apart from the thermodynamic assessments, the interdiffusion coefficients for the fcc phase of the binary Ni-Ti were re-optimized and the ternary Ni-Cr-Ti system were determined experimentally over a temperature range from 1123 to 1273 K employing the diffusion-couple technique. Subsequently, atomic mobility data for the fcc phase of the Ni-Cr-Ti system were assessed and most diffusivity data were satisfactorily described.

A Novel Computational Framework for D(t) from FRAP Data Reveals Various Anomalous Diffusion Types

DISQUAC predictions on thermodynamic properties of ternary and higher multicomponent mixtures: I. Results for total pressure measurements at isothermal conditions of ternary systems

Correlation between estimated diffusion coefficients from different types of diffusion couples in multicomponent system

In this research, the diffusion behaviors within the Ti-Fe-Cr ternary system were examined at the temperatures of 1273 K and 1373 K through the diffusion couple technique. This study led to the determination of both ternary inter-diffusion and impurity diffusion coefficients in the body-centered cubic (bcc) phase for the Ti-Fe-Cr alloy, utilizing the Whittle-Green and Hall methods. The statistics show that the average diffusion coefficients D˜FeFeTi and D˜CrCrTi measured at 1273 K were 1.34 × 10-12 and 3.66 × 10-13, respectively. At 1373 K, the average values of D˜FeFeTi and D˜CrCrTi were 4.89 × 10-12 and 1.43 × 10-12. By adopting the CALPHAD method, a self-consistent database for atomic mobility in the bcc phase of the Ti-Fe-Cr system was established. This database underwent refinement by comparing the newly acquired diffusion coefficients with data from the existing literature. Diffusion simulations for the diffusion couples were performed, drawing on the established database. The error between the simulated diffusion coefficient and the experimental measurement data is within 15%, and the simulated data of the component distance distribution and diffusion path are in good agreement with the experimental data. The simulations generated results that aligned well with the observed experimental diffusion characteristics, thereby affirming the reliability and accuracy of the database.

The first multicomponent diffusion data ever determined in protein−polymer systems are presented for the system lysozyme(1)−PEG 400(2)−water. Although there are no specific interactions between protein and polymer, the cross-term diffusion coefficient D21, that links the PEG flow to the protein concentration gradient, is up to 35 times the main-term diffusion coefficient of the protein. This observation can only be due to a “crowding effect” and not to specific interactions, such as electrostatic ones. The exclusion effect is also qualitatively confirmed by the measured counter-flow associated with the protein motion. On the base of a hard core potential, our recent predictive equations are used to predict diffusion coefficients in this ternary system, and a good agreement with the experimental D21 is obtained. The PEG concentration dependence of the main-term diffusion coefficient of the protein cannot be interpreted exclusively by the excluded volume effect. Some dielectric effect or aggregation phenomena must be invoked to completely describe diffusive behavior in protein−PEG systems. A strong dielectric constant decrease and an anomalous pH dependence on PEG concentration in this system have been observed. We have extended to this nonelectrolyte system a recent procedure for extracting thermodynamic data from ternary diffusion coefficients that uses the Onsager reciprocal relations and the coupling of Dij and second virial coefficient data. Thus we obtained the change of the lysozyme chemical potential with increasing PEG concentration. We emphasize that it is incorrect to neglect the nonideality of PEG−water systems, as was done in some previous preferential solvation analyses.

First principle study of electronic structural and physical properties of CaO[sbnd]SiO2[sbnd]Al2O3 ternary slag system by using Ab Initio molecular and lattice dynamics

The Al-Fe-Cr ternary system is one of the most important systems to developing aluminum alloys. Up to now, although several reviews about this ternary system have been available, however no thermodynamic assessment was published. In this paper, previous work of the Al-Fe-Cr ternary system and its related binary systems are reviewed. Then, Al-Cr binary system was re-assessed in order to better describe the phases Al8(Cr, Fe)5 in ternary system. Based on the re-assessed Al-Cr binary system and Al-Fe, Fe-Cr binary systems assessed before, as well as the experimental data reported in the literature, the Al-Fe-Cr ternary system was assessed by means of CALPHAD method. Isothermal sections of 1433, 1348, 1273, 1173, 1073 and 973 K in Al-rich corner and some invariant reactions are calculated. It is shown that the present calculations are in good agreement with the most of the experimental results.

First-principles investigation on diffusion and permeation behaviors of hydrogen isotopes in molybdenum

The acoustic inverse problem in the framework of alternating direction method of multipliers

The investigation of electrochemical properties and ionic motion of functionalized copolymer electrolytes based on polysiloxane