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Precipitation-strengthened alloys, such as Ni-base, Co-base and Fe-base superalloys, show the development of dendrite-like precipitates in the solid state during aging at near-$\gamma^{\prime}$ solvus temperatures. These features arise out…
Co-base superalloys are considered as promising high temperature materials besides the well-established Ni-base superalloys. However, Ni appears to be an indispensable alloying element also in Co-base superalloys. To address the influence…
Tungsten-copper (W-Cu) compounds are widely utilized in various industrial fields due to their exceptional mechanical properties. In this study, we have developed a neural-network-based deep potential (DP) model that covers a wide range of…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…
Refractory high entropy alloys containing elements from the Ti, V and Cr columns of the periodic table form body centered cubic (BCC) structures. Elements from the Ti column are noteworthy because they take the BCC structure at high…
High-entropy alloys (HEAs) exhibit various physical properties, such as high microhardness for structured materials and high efficiency for catalysis. These features are recognized as a cocktail effect of five or more elements that…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
High-entropy alloys (HEAs) comprise a compositionally complex class of materials that in certain cases exhibit outstanding mechanical properties. While substantial progress has been made in understanding their phase stability,…
Electronic states in quasiperiodic crystals generally preclude a Bloch description, rendering them simultaneously fascinating and enigmatic. Owing to their complexity and relative scarcity, quasiperiodic crystals are underexplored relative…
High-entropy alloys are an intriguing new class of metallic materials that derive their properties from being multi-element systems that can crystallize as a single phase, despite containing high concentrations of five or more elements with…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
By using first-principles calculations, we propose that ZrSiO can be looked as a three-dimensional (3D) oxide weak topological insulator (TI) and its single layer is a long-sought-after 2D oxide TI with a band gap up to 30 meV. Calculated…
In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…
This research establishes a systematic, high-throughput computational framework for designing radiation-resistant, dilute ternary copper-based alloys by addition of solutes that bind to vacancies and reduce their mobility, thus promoting…
Tungsten-based low-activation high-entropy alloys are possible candidates for next-generation fusion reactors due to their exceptional tolerance to irradiation, thermal loads, and stress. We develop an accurate and efficient machine-learned…
In novel Co and CoNi based superalloys, the creep resistance is limited at high temperatures due to low lattice misfit and solvus temperature. In this study, we combined the advantages of Co-Ti (high lattice misfit and solvus temperature)…
There is a general perception that large piezoelectric response in ferroelectric alloys requires tuning the system towards a morphotropic phase boundary (MPB), i.e., a composition driven inter-ferroelectric instability. Here we show that…
High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…
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…