相关论文: Thermal vacancy formation energies of random solid…

The path probability method (PPM), which is a natural extension of the cluster variation method (CVM) to a time domain, has been employed in a relaxation process of atomic configurations in alloy systems. Although the vacancy mechanism is…

Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via…

We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…

In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic…

Extensive computer simulations are performed for a few model glass-forming liquids in both two and three dimensions to study their dynamics when a randomly chosen fraction of particles are frozen in their equilibrium positions. For all the…

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}…

Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent interpretation of the vacancy volume and the…

The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…

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…

Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In Al$_{10}$V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response…

Crystals of $^4$He contain vacancies that move around by a quantum mechanical hopping process. The density and pressure of these vacancies can be experimentally studied. The accuracy of the experiments is high enough to detect the effect of…

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…

We perform a systematic thermal analysis of identified hadron yields measured by the ALICE Collaboration in proton-proton collisions at $\sqrt{s}=7$ TeV across charged-particle multiplicity classes within the statistical hadronization model…

The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc-Fe. First of all, the ground state properties of the…

We have computed the variation of the vacancy formation energy with pressure for Ta. Total energy calculations were performed for 16 and 54 atom supercells using a mixed basis pseudopotential method which uses pseudo-atomic orbitals and low…

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…

The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…

The viscous and thermal relaxation rates of an interacting fermion gas are calculated as functions of temperature and scattering length, using a many-body scattering matrix which incorporates medium effects due to Fermi blocking of…

We report on the formation of the high-energy empty-state resonance in the electronic spectrum of the iron adatom on the Pt(111) surface. By using the combination of the first-principles methods and the finite-temperature exact…

Novel thermal effects across the first order antiferromagnetic (AFM) - ferromagnetic (FM) transition in an intermetallic alloy are reported. They show instances of warming when heat is extracted from the sample, and cooling when heat is…