Related papers: Point defect concentrations in metastable Fe-C all…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
Measurements of the local tetragonality in Fe-C martensite at microstructural length-scale through pattern matching of electron backscatter diffraction patterns (EBSPs) and careful calibration of detector geometry are presented. It is found…
Stability of oxygen point defects in Ruddlesden-Popper oxides (La$_{1-x}$Sr$_{x}$)$_{2}$MO$_{4{\pm}{\delta}}$ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and…
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…
The spatial variation in martensite tetragonality (c/a ratio) in Fe-0.77C (wt.%) alloy was investigated by means of pattern matching of electron backscatter diffraction patterns combined with high angular resolution electron backscatter…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
By using quantitative information about the radiation diffuse-scattering intensity of the disordered f.c.c. substitutional alloy the Fourier component of mixing energies of atoms may be estimated. We have to use the measurement data of the…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several…
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…
Ferritic/martensitic steels will be used as structural components in next generation nuclear reactors. Their successful operation relies on an understanding of irradiation-induced defect behaviour in the material. In this study, Fe and FeCr…
At present none of Galactic chemical evolution (GCE) models provides a self-consistent description of observed trends for all iron-peak elements with metallicity simultaneously. The question is whether the discrepancy is due to deficiencies…
We study the current discrepancy between the model-predicted and measured concentrations of Fe++ and Fe3+ in ionized nebulae. We calculate a set of photoionization models, updated with the atomic data relevant to the problem, and compare…
Continuing the arguments in Paper I (arXiv: cond-mat/0405487), we model the temperature dependence of interstitial defects in a surface-free face-centered-cubic (fcc) elemental crystal and obtain the free energy and correlation behavior…
An influence of Mg and Si dopants on the formation energies and the concentration of point defects in yttrium aluminum garnet (YAG) is studied using the density functional approach. The formation energies of Mg and Si substitutional and…
The mechanism of the vacancy ordering in metastable cubic Ge-Sb-Te (c-GST) that underlies the ultrafast phase-change dynamics and prominent thermoelectric properties remains elusive. Achieving a comprehensive understanding of the…
The remarkable mechanical properties of high entropy alloys can be further improved by interstitial alloying. In this work we employ density functional theory calculations to study the solution energies of dilute carbon interstitial atoms…
By combining atomistic simulations with a detailed analysis of individual atomic hops, we show that the diffusion of carbon in a binary Fe-C glass exhibits strong (anti-)correlations and is largely determined by the local environment.…
Solute clusters in long period stacking order (LPSO) alloys play a key role in their idiosyncratic plastic behavior, for example kink formation and kink strengthening. Identifying atomistic details of cluster structures is a prerequisite…