相关论文: A Fast and Robust Method for Predicting the Phase …

Response of refractory high-entropy alloys MoNbTaVW and HfNbTaTiZr to ultrafast laser radiation is modelled with the hybrid code XTANT-3, combining tight-binding molecular dynamics with the transport Monte Carlo and Boltzmann equation. A…

Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…

High-entropy alloys (HEAs) are potential candidates for applications as refractory materials. While dual-phase refractory HEAs containing an ordered phase exhibit high hardness, there is high interest in developing intermetallic-free and…

Metal additive manufacturing (AM) processes, such as laser powder bed fusion (L-PBF), can yield high-value parts with unique geometries and features, substantially reducing costs and enhancing performance. However, the material properties…

Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…

In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…

Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…

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…

We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…

Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…

Refractory high-entropy alloys, RHEAs, are promising high-temperature structural materials. Their large compositional space poses great design challenges for phase control and high strength-ductility synergy. The present research pioneers…

Designing new, technologically relevant superconductors has long been at the forefront of solid-state physics and chemistry research. However, developing efficient approaches for modeling the thermodynamics of superconducting alloys while…

Efficient discovery of electrocatalysts for electrochemical energy conversion reactions is of utmost importance to combat climate change. With the example of the oxygen reduction reaction we show that by utilising a data-driven discovery…

Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional…

This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…

Materials that exhibit zero thermal expansion have numerous applications, ranging from everyday ceramic hobs to telescope mirrors to devices in optics and micromechanics. These materials include glass ceramics containing crystal phases with…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…

In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was employed to predict temperature-dependent thermodynamic…

New approaches for the design of alloy systems with multiprincipal elements is recently researched in refractory materials field. However, most research aimed at arc melting process with weakness of coarsening of grains and inhomogeneous…

Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…