Related papers: Predicting interstitial elements in Refractory Com…
Herein, we report the synthesis and detailed superconducting properties of a new high entropy alloy superconductor with nominal composition Nb$_{20}$Re$_{20}$Zr$_{20}$Hf$_{20}$Ti$_{20}$ using powder X-ray diffraction (XRD),…
Recent theoretical and practical research has focused on multi-component High Entropy Alloys (HEAs), which have superior mechanical and functional properties than standard alloys based on a single major element, thereby establishing a new…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
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…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…
Bottom-up design of high-entropy ceramics is a promising approach for realizing materials with unique combination of high hardness and fracture-resistance at elevated temperature. This work offers a simple yet fundamental design criterion -…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
A growing interest in designing high-alumina MgO-bonded refractory castables has been identified in recent years due to the magnesia ability to react: (i) with water at the initial processing stages of these materials (inducing the…
The glass-forming ability (GFA) of alloys, colloidal dispersions, and other particulate materials, as measured by the critical cooling rate $R_c$, can span more than ten orders of magnitude. Even after numerous previous studies, the…
The advent of computational material sciences has paved the way for data-driven approaches for modeling and fabrication of materials. The prediction of properties like the glass-forming ability (GFA) by using the variation in alloy…
Earth is deficient in carbon and nitrogen by up to ${\sim}4$ orders of magnitude compared with the Sun. Destruction of (carbon- and nitrogen-rich) refractory organics in the high-temperature planet forming regions could explain this…
Biomolecular condensates organize biochemical processes by spatially concentrating molecules while allowing for dynamic exchange with their surroundings. However, transport across their interface can be strongly attenuated, leading to…
Oxygen is the third most abundant element in the universe, but its chemistry in the interstellar medium is still not well understood. In order to critically examine the entire oxygen budget, we attempt here initially to estimate the…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…
Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…