Related papers: Stochastic Continuum Models for High--Entropy Allo…
High-entropy alloys (HEAs) are complex alloys containing multiple elements in high concentrations. Plasticity in HEAs is carried by dislocations, but the random nature of their composition pins dislocations, effectively hindering their…
We study the early-stages of ordering in $Cu_3 Au$ using a model Hamiltonian derived from the effective medium theory of cohesion in metals: an approach providing a microscopic description of interatomic interactions in alloys. Our…
This paper establishes the minimum entropy principle (MEP) for the relativistic Euler equations with a broad class of equations of state (EOSs) and addresses the challenge of preserving the local version of the discovered MEP in high-order…
Hydrogen embrittlement (HE) in austenitic stainless steels is advanced by hydrogen enhanced localized plasticity (HELP), typically accompanied by a transition from homogeneous to localized slip. Short-range order (SRO) in face-centered…
The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls the RHEAs properties. However, the disorder local chemical…
High-entropy alloys are characterized by high configurational entropy. Since the discovery of high-entropy alloys (HEA) in 2004, entropy engineering has provided a promising direction for exploiting composition, lattice disorder, band…
High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…
Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…
High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…
In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…
High-entropy alloys (HEAs), and even medium-entropy alloys (MEAs), are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space.…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
The design of high-entropy alloys (HEA) with desired properties is challenging due to their large compositional space. While various machine learning (ML) models can predict specific HEA solid-solution phases (SS), predicting high-entropy…
Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such…
Mathematical models of physical systems are subject to many uncertainties such as measurement errors and uncertain initial and boundary conditions. After accounting for these uncertainties, it is often revealed that discrepancies between…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…
We provide strong numerical evidence for a hidden multihyperuniform long-range order (MHLRO) in SiGeSn medium-entropy alloys (MEAs), in which the normalized infinite-wavelength composition fluctuations for all three atomic species are…
The hierarchical equations of motion (HEOM) for a generalized quantum dissipative system is rigorously constructed in the frameworks of two different stochastic dynamical descriptions, i.e., the non-Markovian quantum state diffusion…
Stochastic interpolants offer a robust framework for continuously transforming samples between arbitrary data distributions, holding significant promise for generative modeling. Despite their potential, rigorous finite-time convergence…