Related papers: Modelling Surface Segregation in Compositionally C…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
Phase segregation, the process by which the components of a binary mixture spontaneously separate, is a key process in the evolution and design of many chemical, mechanical, and biological systems. In this work, we present a data-driven…
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…
Owing to the excellent catalysis properties of Ag-Au binary nanoalloy, nanostructured Ag-Au, such as Ag-Au nanoparticles and nanopillars, have been under intense investigation. To achieve high accuracy in molecular simulations of the Ag-Au…
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…
Surface sensitive x-ray scattering techniques with atomic scale resolution are employed to investigate the microscopic structure of the surface of three classes of liquid binary alloys: (i) Surface segregation in partly miscible binary…
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…
Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5…
Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect on alloy corrosion and catalytic reactions occurring on…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…