Related papers: A Fast and Robust Method for Predicting the Phase …
Refractory compositionally complex alloys (RCCAs) are considered the next generation high-temperature materials. However, their high-dimensional composition spaces are too large to explore by traditional density functional theory or…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However,…
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…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…
Refractory complex concentrated alloys (RCCAs) are of significant interest for advanced high-temperature applications, owing to their broad compositional range and potential for attractive mechanical properties and oxidation resistance.…
Designing complex concentrated alloys (CCA), also known as high entropy alloys (HEA), requires reliable and accessible thermodynamic predictions due to vast space of possible compositions. Numerous semiempirical parameters have been…
Refractory complex concentrated alloys (RCCAs) show promise for high-temperature applications but often lose strength due to screw-dislocation-controlled plasticity. We demonstrate a temperature-driven transition from screw- to…
Refractory Complex Concentrated Alloys (RCCAs) can exhibit exceptional high-temperature strength, making such alloys promising candidates for high-temperature structural applications. However, current RCCAs do not possess the…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
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…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
Developing ductile refractory BCC alloys has remained a challenge. The intrinsic ductility (D) of an alloy is the ratio of surface energy ($\gamma_s$) and unstable stacking fault energy ($\gamma_{usfe}$). Lowering the valence electron…
New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…
The development of structural materials capable of sustained operation above 1200 {\deg}C is critical for next-generation energy and aerospace systems; however, Ni-based superalloys are fundamentally constrained by their melting…
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…