Related papers: Understanding atom probe's analytical performance …
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
Extreme pressures and temperatures are known to drastically affect the chemistry of iron oxides resulting in numerous compounds forming homologous series $n$FeO$\cdot m$Fe$_2$O$_3$ and the appearance of FeO$_2$. Here, based on the results…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
Steelmaking contributes 8% to the total CO2 emissions globally, primarily due to coal-based iron ore reduction. Clean hydrogen-based ironmaking has variable performance because the dominant gas-solid reduction mechanism is set by the…
A one dimensional model of the magnetic multipole volume plasma source has been developed for application to intense ion/neutral atom beam injectors. The model uses plasma transport coefficients for particle and energy flow to create a…
We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…
Attosecond nonlinear Fourier transform (NFT) pump probe spectroscopy is an experimental technique which allows investigation of the electronic excitation, ionization, and unimolecular dissociation processes. The NFT spectroscopy utilizes…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Accurate three dimensional reconstructions of atomic positions, and full quantification of the information contained in atom probe tomography data relies on understanding the physical processes taking place during field evaporation of atoms…
Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Gas-phase oxygen-rich iron oxide clusters Fe(O2)n+ (n=1-6), are produced in a molecular beam apparatus. Their stability and structure are investigated by measuring the fragmentation cross sections from collision-induced-dissociation…
Monazite (CePO4) is widely used in U-Th-Pb geochronology due to its reliable age determinations, although isotopic disturbances often require nanoscale investigation to better understand the mechanisms at play. Atom Probe Tomography (APT)…
Acid ionization in aprotic media is studied using Molecular Dynamics techniques. In particular, models for HCl ionization in acetonitrile and dimethylsulfoxide are investigated. The proton is treated quantum mechanically using Feynman path…
Proton-proton correlations from spectator decays following Au + Au collisions at 1000 AMeV have been measured with an highly efficient detector hodoscope. The constructed correlation functions indicate a moderate expansion and low breakup…
We investigate the role of correlations in the tetragonal and collapsed tetragonal phases of CaFe2As2 by performing charge self-consistent DFT+DMFT (density functional theory combined with dynamical mean-field theory) calculations. While…
We compute the electronic structure, spin and charge state of Fe ions, and structural phase stability of paramagnetic CaFeO$_3$ under pressure using a fully self-consistent in charge density DFT+dynamical mean-field theory method. We show…
Atom probe tomography (APT) is ideally suited to characterize and understand the interplay of chemical segregation and microstructure in modern multicomponent materials. Yet, the quantitative analysis typically relies on human expertise to…