Related papers: Tuned Vacancy Diffusion by Mn via Anomalous Friede…
We present a proof-of-principle demonstration of a universal law for the element Mn, which greatly enhances vacancy diffusion through an anomalous Friedel Oscillation effect in a series of Ni-based concentrated solid-solution alloys,…
Manipulating point defects for tailored macroscopic properties remains a formidable challenge in materials science. This study demonstrates a proof-of-principle for a universal law involving element Mn, significantly enhancing vacancy…
Many of the purported virtues of Multi-Principal Element Alloys (MPEAs), such as corrosion, high-temperature oxidation and irradiation resistance, are highly sensitive to vacancy diffusivity. Similarly, solute interdiffusion is governed by…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…
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…
The accumulation and growth of vacancy clusters under irradiation is a pivotal degradation mode for structural materials in extreme environments. Even tungsten undergoes rapid defect coarsening compromising its integrity. Here we show a…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how the CMST is appropriate in order to describe the impurity diffusion behavior mediated by a…
Tracer diffusion of all constituting elements is studied at various temperatures in a series of (CoCrFeMn)$_{100-x}$Ni$_x$ alloys with compositions ranging from pure Ni to the equiatomic CoCrFeMnNi high-entropy alloy. At a given homologous…
Tracer diffusion of the substitutional components in (CoCrFeNiMn)$_{1-x}$C$_x$ high-entropy alloys with x = 0.002, 0.005 and 0.008 (in at. fractions) is measured at elevated temperatures from 1173 to 1373 K. Two different characteristic…
The correlation between intrinsic and tracer diffusion coefficients considering the molar volume of the diffusing elements and cross phenomenological constants of Onsager contributing to the vacancy wind effect in ternary and multicomponent…
Electrons mediate many of the interactions between atoms in a solid. Their propagation in a material determines its thermal, electrical, optical, magnetic and transport properties. Therefore, the constant energy contours characterizing the…
Spectral diffusion is the phenomenon of random jumps in the emission wavelength of narrow lines. This phenomenon is a major hurdle for applications of solid state quantum emitters like quantum dots, molecules or diamond defect centers in an…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…
It is well known that the irradiation-induced defects strongly influence the mechanical properties of zirconium (Zr) or its alloys in nuclear reactors. However, how the point defect changes the mechanical properties has been rarely studied.…
The alleged existence of sluggish diffusion in high entropy alloys has drawn controversy. In high entropy alloys, and in general in all solids, transport properties are controlled by point defect concentration, which must be known before…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…
Narrow optical resonances of atoms or molecules have immense significance in various precision measurements, such as testing fundamental physics and the generation of primary frequency standards. In these studies, accurate transition…
Understanding the diffusion of oxygen vacancies in oxides under different external stimuli is crucial for the design of ion-based electronic devices, improve catalytic performance, etc. In this manuscript, using an external electric field…