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

Oxygen activity and surface stability are two key parameters in the search for advanced materials for intermediate temperature solid oxide electrochemical cells, as overall device performance depends critically on them. In particular $in$…

Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…

We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…

From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys.…

Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the orthorhombic distortion in the ground state and also the…

The operator entanglement (OE) is a key quantifier of the complexity of a reduced density matrix. In out-of-equilibrium situations, e.g. after a quantum quench of a product state, it is expected to exhibit an entanglement barrier. The OE of…

Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…

The development of machine learning sheds new light on the traditionally complicated problem of thermodynamics in multicomponent alloys. Successful application of such a method, however, strongly depends on the quality of the data and…

Many natural and engineered dynamical systems, including all living objects, exhibit signatures of what can be called spontaneous dynamical long-range order (DLRO). This order's omnipresence has long been recognized by the scientific…

The emergence of high-entropy oxides has spurred significant research interest in recent times. These compounds exhibit exotic functional properties that often transcend simple linear combinations of their constituent elements. Herein, we…

The recently-discovered high-entropy oxides offer a paradoxical combination of crystalline arrangement and high disorder. They differ qualitatively from established paradigms for disordered solids such as glasses and alloys. In these latter…

The exceptional mechanical strengths of medium and high-entropy alloys have been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixings in CrCoNi alloys, resulting from short range ordering. A novel…

The entropy stabilized oxide Mg$_{0.2}$Co$_{0.2}$Ni$_{0.2}$Cu$_{0.2}$Zn$_{0.2}$O exhibits antiferromagnetic order and magnetic excitations, as revealed by recent neutron scattering experiments. This observation raises the question of the…

Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…

The interface of complex oxide heterostructures sets the stage for various electronic and magnetic phenomena. Many of these collective effects originate from the precise structural arrangement at the interface that in turn governs local…

Understanding how local distortions determine the functional properties of high entropy materials, containing five or more elements at a crystallographic site, is an open challenge. We address this for a compositionally complex spinel oxide…

Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…

Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, predicting the kinetics of its formation is challenging. We…

Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…