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Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The…
Mechanical metamaterials are periodic lattice structures with complex unit cell architectures that can achieve extraordinary mechanical properties beyond the capability of bulk materials. A new class of metamaterials is proposed, whose…
CrCoNi medium-entropy alloys exhibit exceptional mechanical properties arising from pronounced chemical complexity, including short-range order (SRO), and low stacking fault energy, posing challenges for large-scale atomistic simulations.…
REBCO high-temperature superconductors are promising for fully superconducting high-field magnets, including ultra-high field magnets. Non-insulated (NI) and metal-insulated (MI) windings are a good solution for protection against…
Tungsten (W) exhibits desirable properties for extreme applications, such as the divertor in magnetic fusion reactors, but its practicality remains limited due to poor formability and insufficient irradiation resistance. In this work, we…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
Molecular dynamics (MD) simulations have become indispensable for exploring tribological deformation patterns at the atomic scale. However, transforming the resulting high-dimensional data into interpretable deformation pattern maps remains…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
Single-phase, multi-elements (three or more) with high concentrations show exceptional tensile strength up to ~ 0.8-1.2 GPa. However, they possess a very low 0.2% yield strength (YS), i.e., they can be permanently deformed at very…
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…
We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…
Component failure due to cold dwell fatigue of titanium and its alloys is a long-standing problem which has significant safety and economic implications to the aviation industry. This can be addressed by understanding the governing…
At two-thirds the weight of aluminum, magnesium alloys have the potential to significantly reduce the fuel consumption of transportation vehicles. These advancements depend on our ability to optimize the desirable versus undesirable effects…
High entropy alloys (HEAs) are promising magnetocaloric materials with tunable operating temperature conditions using compositional modifications. Here, we combine experiments and first principles based spin modelling to engineer…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
The exchange interaction between nanostructured components is an effective way to enhance the magnetic properties of materials. This effect is used in exchange-coupled magnetic composites, which properties are governed by synergetic impact…