相关论文: Thermal vacancy formation energies of random solid…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
We studied the thermal effects on the behavior of incommensurate solid $^4$He at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
The addition of transition metal elements can significantly modify physical properties of intermetalic compounds. We studied the influence of Molybdenum and Vanadium additives on thermal expansion coefficient (CTE) of Fe/sub 3/Al and FeAl…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using density functional theory (DFT). Here we develop a deep neural…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…
We show that, for a detector rotating in a random classical zero-point electromagnetic or massless scalar field at zero temperature, thermal effects exist. The rotating reference system is constructed as an infinite set of Frenet-Seret…
A detailed description of the statistical distribution of thermal vacancies near the melting point is presented, using copper as an example. As the temperature is increased, the average number of thermal vacancies generated by atoms…
Thermally activated flux flow (TAFF) and flux flow Hall effect (FFHE) of Fe(Te,S) single crystal in the mixed state are studied in magnetic fields up to 35 T. Thermally activated energy (TAE) is analyzed using conventional Arrhenius…
Oxygen vacancy formation energy is an important quantity for enabling fast oxygen diffusion and oxygen catalysis in technologies like solid oxide fuel cells. Both previous literature in various systems and our calculations in LaMnO3,…
We study the effect of electronic Coulomb correlations on the vacancy formation energy in paramagnetic alpha-Fe within ab initio dynamical mean-field theory. The calculated value for the formation energy is substantially lower than in…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…
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…
We have investigated the role of temperature and magnetic effects on the stacking-fault energy (SFE) in pure austenitic iron based on Density Functional Theory (DFT) calculations. Using the axial next-nearest-neighbor Ising (ANNNI) model,…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
We have created an innovative natural thermostat algorithm to mimic the direct impact of temperature on interatomic distances in both a perfect crystal and a system containing a vacancy. Unlike previous research, our findings demonstrate…
The changes that vacancies produce in the properties of hcp solid 4He are studied by means of quantum Monte Carlo methods. Our results show that the introduction of vacancies produces significant changes in the behavior of solid 4He, even…
We conduct a theoretical study in which we determine the zero-point vacancy concentration in solid 4He at T=0 K. To this end, we employ the quantum-classical isomorphism, by which the quantum-mechanical probability density function of a…