Related papers: Diffusion coefficients of multi-principal element …
Many of the purported virtues of Multi-Principal Element Alloys (MPEAs), such as corrosion, high-temperature oxidation and irradiation resistance, are highly sensitive to vacancy diffusivity. Similarly, solute interdiffusion is governed by…
Multi-principal element alloys (MPEAs), also known as high-entropy alloys, have garnered significant interest across many applications due to their exceptional properties. Equilibrium vacancy concentrations in MPEAs influence diffusion and…
Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…
Predicting diffusion in chemically complex alloys remains challenging due to the strong dependence of migration barriers on local atomic environments. Here, we develop a first-principles-informed framework that directly learns…
Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is essential for advancing clean energy technologies such as H transport, storage, and nuclear fusion applications. However, the vast compositional space…
Until recently, it was textbook knowledge that the diffusion coefficients could not be estimated in a multi-component system following the widely practised diffusion couple method. The recently proposed constrained diffusion couple methods…
Interstitial diffusion is a pivotal process that governs the phase stability and irradiation response of materials in non-equilibrium conditions. In this work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni…
The earlier-suggested master equation approach is used to develop the consistent statistical theory of diffusion in alloys using the five-frequency model of FCC alloys as an example. Expressions for the Onsager coefficients in terms of…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
Diffusion coefficients are key thermophysical properties for modeling mass transport in liquids, but experimental data are scarce, making reliable prediction methods indispensable. In the present work, we introduce a new method for…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
The stochastic motions of a diffusing particle contain information concerning the particle's interactions with binding partners and with its local environment. However, accurate determination of the underlying diffusive properties, beyond…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
We examine the interdiffusion in multicomponent systems using the approach analogically to one developed earlier for description of interdiffusion in binary alloys. This approach in opposite to traditional theory, takes into consideration…
Diffusion phenomena in a multiple component lattice Boltzmann Equation (LBE) model are discussed in detail. The mass fluxes associated with different mechanical driving forces are obtained using a Chapman-Enskog analysis. This model is…
Estimating composition dependent diffusion coefficients in multicomponent alloys was a longstanding challenge due to limitations in experimental methods. In this study, we have first demonstrated a strategic design of producing only three…
High entropy alloys (HEAs) are considered as a novel class of materials with a large number of components available in nearly equatomic proportions. One of the characteristic properties of HEAs was believed to be so-called "sluggish"…
Energetic particle redistribution in the presence of multiple Alfv\'en eigenmodes is analyzed in [PPCF 58, 014019 (2016)] for the ITER 15MA baseline scenario: non-linear hybrid simulations (within their well known limits) point out that…