Related papers: A general statistical framework for vacancy and se…
We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes.
Using ab initio calculations and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in Ni-based solid-solution alloys: Ni_{0.5}Co_{0.5}, Ni_{0.5}Fe_{0.5}, Ni_{0.8}Fe_{0.2}…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Almost all observed square-triangle quasicrystals in soft-matter systems contain a large number of point-like defects, yet the role these defects play in stabilizing the quasicrystal phase remains poorly understood. In this work, we…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…
Combining experimental observations of Quincke roller clusters with computer simulations and a stability analysis, we explore the formation and stability of two interlocked self-propelled dumbbells. For large self-propulsion and significant…
We apply high resolution scanning tunneling microscopy to study intrinsic defect states of bulk FeSe. Four types of intrinsic defects including the type I dumbbell, type II dumbbell, top-layer Se vacancy and inner-layer Se-site defect are…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that rarely received attention in literature.…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
We present a unified framework for the calculation of defect energies for those defects that can be represented as a superposition of isolated dislocations, and obtain both self and interaction energies of combinations of grain boundaries…
The combined law of thermodynamics derived by Gibbs laid the foundation of thermodynamics though only applicable to systems without internal processes. Gibbs further derived the classical statistical thermodynamics in terms of the…
Finding the ground states of identical particles packed on spheres has relevance for stabilizing emulsions and a venerable history in the literature of theoretical physics and mathematics. Theory and experiment have confirmed that defects…
Point defects are ubiquitous in two dimensional crystals and play a fundamental role in determining their mechanical and thermodynamical properties. When crystals are formed on a curved background, finite length grain boundaries (scars) are…
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…
Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…
The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations.…
Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 Angstroms of the boundary, which is important for designing…