Related papers: Calculation of solubility in titanium alloys from …
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
We demonstrate and characterize a source of Li atoms made from direct metal laser sintered titanium. The source's outgassing rate is measured to be $5 \,(2)\cdot 10^{-7}$\,$\rm{Pa}~ \rm{L}~ \rm{s}^{-1}$ at a temperature $T=330\,^\circ$C,…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
We suggest a method to calculate hyperfine anomaly for many-electron atoms and ions. At first, we tested this method by calculating hyperfine anomaly for hydrogen-like thallium ion and obtained fairly good agreement with analytical…
We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
The thermodynamic properties of the Zr-Nb alloy are investigated at temperatures below 890 K with ab initio calculations. The solution energies of the bcc Nb-rich and hcp Zr-rich solid solutions obtained within the framework of density…
Solving the kinetic equation for ionization-recombination processes in cold plasmas for temperatures much lower than the first ionization potentials, we derive an explicit expression for the bulk viscosity. We obtain that bulk viscosity can…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
Reducing the number of candidate structures is crucial to improve the efficiency of global optimization. Herein, we demonstrate that the generalized Hamiltonian can be described by the atom classification model (ACM) based on symmetry,…
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
The paper contains an application of lattice model to ferroelectric solid solutions. Short-range parts of interatomic potentials are taken into account by means the lattice structure introduction. Long-range parts are considered in…
In this work we explicitly calculate the thermal conductivity for a general bidimensional dilute gas of neutral molecules by solving Boltzmann's equation. Chapman-Enskog's method is used in order to analytically obtain this transport…
The current study reports the design of advanced light-weight materials for high-energy accelerator beampipe applications. The objective is to optimize the combined requirements of high radiation length and stiffness properties of the…
Accurate evaluation of enthalpy of vaporization (or latent heat of vaporization) and its variation with temperature is of great interest in practical applications, especially for combustion of liquid fuels. Currently, a theoretically…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…