Related papers: Solving the issues of multicomponent diffusion in …
Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…
A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…
Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs…
In the present work, a simple approach is proposed for predicting the compositions of eutectic high entropy alloys (EHEAs) in Al-Co-Cr-Fe-Ni system. It is proposed that eutectic lines exist between certain eutectic alloys in this system…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
An equimolar NiCoFeCrGa high entropy alloy having dual-phase homogeneous components was studied, where the constituent phases exhibit distinct mechanical properties. Micropillars with various diameters were created from two differently heat…
Nanoscale diffusion at the interfaces in multilayers plays a vital role in controlling their physical properties for a variety of applications. In the present work depth-dependent interdiffusion in a Si/Fe/Si trilayer has been studied with…
Predicting diffusion coefficients in mixtures is crucial for many applications, as experimental data remain scarce, and machine learning (ML) offers promising alternatives to established semi-empirical models. Among ML models, matrix…
The chemical disorder intrinsic to high entropy alloys inevitably creates diffuse scattering in their x-ray or neutron diffraction patterns. Through first principles hybrid Monte Carlo/molecular dynamics simulations of two BCC high entropy…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
The interdiffusion of six major elements (Si, Ti, Fe, Mg, Ca, K) between natural shoshonite and a high-K calc-alkaline rhyolite (Vulcano island, Aeolian archipelago, Italy) has been experimentally measured by the diffusion couple technique…
The bulk nuclear matter produced in heavy ion collisions carries a multitude of conserved quantum numbers: electric charge, baryon number, and strangeness. Therefore, the diffusion processes associated to these conserved charges cannot…
Diffusion coefficients are essential microphysics input for modeling white dwarf evolution, as they impact phase separation at crystallization and sedimentary heat sources. Present schemes for computing diffusion coefficients are accurate…
Eutectic high entropy alloys (EHEAs) are emerging as an exciting new class of structural alloys as they have shown very promising mechanical properties. However, how to design these alloys has been a challenge. In this work, a simple…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
By means of analytical calculations and numerical simulations we study the diffusion properties in quasi-two-dimensional structures with two exciton subsystems with an exchange between them. The experimental realisation is possible in…
We consider in this contribution a simplified idealized one-dimensional model in a nuclear core reactor coupling the diffusion equation on the neutron flux withthe enthalpy equation for the water which collects the heat produced by this…
A simple fitting approach is introduced for modeling the strength (hardness) of quaternary and quinary face-centered cubic (fcc) solid solution high entropy alloys (HEAs) in Co-Cr-Fe-Mn-Ni system. It is proposed that the strength of solid…
Mysteries in binary phase diagram are still in existence, e.g., the case in Cu-Ni which is mutual miscible system, the question addressed that "Indirect experimental evidence indicates the presence of a miscibility gap in the fcc phase at a…