Related papers: Modeling the Equilibrium Vacancy Concentration in …
Nanoscale multi-phase microstructures observed in multi-principal element alloys (MPEAs) such as $\rm AlMo_{0.5}NbTa_{0.5}TiZr$, $\rm Al_{0.5}NbTa_{0.8}Ti_{1.5}V_{0.2}Zr$, $\rm TiZrNbTa$, $\rm AlCoCrFeNi$ and $\rm…
We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…
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…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation energies (VFEs) of random solid solutions is usually…
Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Meanwhile, further optimizing the chemical compositions of these alloys to achieve a combination of high…
This study presents a novel approach for analyzing and establishing Large CALPHAD model (LCM) in complex alloy systems. Through the introduction of "composition space volume", a multi-dimensional metric which allows to quatitatively define…
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…
Refractory high-entropy alloys (RHEAs) are a promising class of alloys that show elevated-temperature yield strengths and have potential to use as high-performance materials in gas turbine engines. However, exploring the vast RHEA…
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…
Identifying single phase, high-entropy systems has been a prominent research focus of materials engineering over the past decade. The considerable effort in computational modeling and experimental verification has yielded several methods…
Infinite mixture models are commonly used for clustering. One can sample from the posterior of mixture assignments by Monte Carlo methods or find its maximum a posteriori solution by optimization. However, in some problems the posterior is…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
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…
Refractory High-Entropy Alloys (RHEAs) hold promising potential to be used as structural materials in future nuclear fusion reactors, where W and its alloys are currently leading candidates. Fusion materials must be able to withstand…
Multi-principal element alloys (MPEAs) exhibit exceptional properties but face significant challenges in developing accurate machine-learning potentials (MLPs) due to their vast compositional and configurational complexity. Here, we…
Current definition of high-entropy alloys (HEAs) is commonly based on the configurational entropy. But this definition depends only on the chemical composition of a HEA and therefore cannot distinguish the information content that is…
High-entropy alloys have attracted attention for their exceptional mechanical properties and thermal stability. However, the combinatorial explosion in the number of possible elemental compositions renders traditional trial-and-error…
Traditionally, yield strength prediction relies on detailed and resource-intensive microstructural characterization combined with empirical equations. However, quantifying microstructural feature length scales for novel processes like…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward…