相关论文: Exploring the Complex Landscape of Entropy Stabili…

The presence of short-range chemical order can be a key factor in determining the mechanical behavior of metals, but directly and unambiguously determining its distribution in complex concentrated alloy systems can be challenging. Here, we…

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,…

Can superconducting order be engineered as a robust attractor of open-system dynamics in strongly correlated systems? We demonstrate this possibility by proposing a minimal dissipation-engineering protocol for the particle-hole symmetric…

Stacking fault energy (SFE) is an essential parameter for characterizing mechanical properties. However, in high entropy alloys (HEAs), the local chemical environment varies significantly across different stacking fault planes, resulting in…

The ground states of topological orders condense extended objects and support topological excitations. This nontrivial property leads to nonzero topological entanglement entropy $S_{topo}$ for conventional topological orders. Fracton…

We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from…

The atomic-level tunability that results from alloying multiple transition metals with d electrons in concentrated solid solution alloys (CSAs), including high-entropy alloys (HEAs), has produced remarkable properties for advanced energy…

We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…

Disorder can have a dominating influence on correlated and quantum materials leading to novel behaviors which have no clean limit counterparts. In magnetic systems, spin and exchange disorder can provide access to quantum criticality,…

Deep perception networks in autonomous driving traditionally rely on data-intensive training regimes and post-hoc anomaly detection, often disregarding fundamental information-theoretic constraints governing stable information processing.…

Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…

High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…

Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…

We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or…

Precise control of lattice mismatch accommodation and cation interdiffusion across the interface is critical to modulate correlated functionalities in epitaxial heterostructures, particularly when the interface composition is positioned…

The chemical short-range order (CSRO) in the crystalline materials influences the properties and its effect is particularly important in the context of the multicomponent materials. We propose a scheme for CSRO parameter or…

Single Crystal Elastic Constants (SECs) are pivotal for understanding material deformation, validating interatomic potentials, and enabling crucial material simulations. The entropy stabilized oxide showcases intriguing properties,…

We investigate the behavior of the Gibbs-Shannon entropy of the stationary nonequilibrium measure describing a one-dimensional lattice gas, of L sites, with symmetric exclusion dynamics and in contact with particle reservoirs at different…

The study of complex oxides and oxide heterostructures have dominated the field of experimental and theoretical condensed matter research for the better part of the last few decades. Powerful experimental techniques like molecular beam…

We employ a machine-learning force field, trained by a neural network (NN) with bispectrum coefficients as descriptors, to investigate the short-range order (SRO) influences on the BCC NbMoTaW alloy strengthening mechanism. The NN…