Related papers: Modeling refractory high-entropy alloys with effic…
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…
The biggest challenge in manufacturing an immiscible system is phase segregation and non-uniformity inside the composite matrix. Additive manufacturing has the potential to overcome these difficulties due to the high cooling rate achieved…
In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab-initio calculations covering a wide range of compositions and structures. These are essential to build a reliable convex hull…
Whereas exceptional mechanical and radiation performances have been found in the emergent medium- and high-entropy alloys (MEAs and HEAs), the importance of their complex atomic environment, reflecting diversity in atomic size and…
We present a benchmark designed to evaluate the predictive capabilities of universal machine learning interatomic potentials across systems of varying dimensionality. Specifically, our benchmark tests zero- (molecules, atomic clusters,…
Two new refractory amorphous high-entropy alloys (RAHEAs) within the W--Ta--Cr--V and W--Ta--Cr--V--Hf systems were herein synthesized using magnetron-sputtering and tested under high-temperature annealing and displacing irradiation using…
Hydrogen bubble formation within nanoscale voids is a critical mechanism underlying the embrittlement of metallic materials, yet its atomistic origins remains elusive. Here, we present an accurate and transferable machine-learned potential…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…
High-entropy alloys (HEAs) are metallic materials with solid solutions stabilized by high mixing entropy. Some exhibit excellent strength, often accompanied by additional properties such as magnetic, invar, corrosion, or cryogenic response.…
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…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
A nanocrystalline metal's strength increases significantly as its grain size decreases, a phenomenon known as the Hall-Petch relation. Such relation, however, breaks down when the grains become too small. Experimental studies have…
Combining the efficiency of semi-empirical potentials with the accuracy of quantum mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly advanced atomistic modeling in computational materials science and…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
Due to the vast compositional space of multi-principal element alloys (MPEAs), the rational design of MPEAs for optimized microstructures is difficult. Therefore, a high-throughput first-principles study of Mo-V-Nb-Ti-Zr, a refractory MPEA,…
One of the challenges in fusion reactors is the discovery of plasma facing materials capable of withstanding extreme conditions, such as radiation damage and high heat flux. Development of fusion materials can be a daunting task since vast…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To model these phenomena, both finite-deformation microscopic…