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Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…
The free-free opacity in dense systems is a property that both tests our fundamental understanding of correlated many-body systems, and is needed to understand the radiative properties of high energy-density plasmas. Despite its importance,…
We calculate experimentally relevant properties of trapped fermionic alkaline earth atoms in an optical lattice, modeled by the SU(N) Hubbard model. Our calculation is accurate when the temperature is much larger than the tunneling rate,…
We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film structures using ab initio calculations. At the heart of…
We show that the {\it ab initio} calculations of nuclear thermodynamics can be performed efficiently using lattice effective field theory. The simulations use a new approach called the pinhole trace algorithm to calculate thermodynamic…
A nonlocal energy-balance equation is derived for the optical absorption, photoluminescence and inelastic electron-phonon scattering, which determines the electron and hole temperatures for any given lattice temperature. The evolution of…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
A convenient model for estimating the total entropy ({\Sigma}Si) of atmospheric gases based on physical action is proposed. This realistic approach is fully consistent with statistical mechanics, but uses the properties of translational,…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
The Boltzmann kinetic equation is considered to evaluate the first-order contributions $T_i^{(1)}$ to the partial temperatures in binary granular suspensions at low density. The influence of the surrounding gas on the solid particles is…
In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…
The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in…
This review deals with the kinetic and thermodynamic fragility of bulk metallic glass forming liquids. The experimental methods to determine the kinetic fragility, relaxation behavior and thermodynamic functions of undercooled metallic…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
Although the formalism that allows the calculation of alloy thermodynamic properties from first-principles has been known for decades, its practical implementation has so far remained a tedious process. The Alloy Theoretic Automated Toolkit…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
The discovery of the Spite plateau in the abundances of 7Li for metal-poor stars led to the determination of an observationally deduced primordial lithium abundance. However, after the success of the Wilkinson Microwave Anisotropy Probe…
The zero-presssure zero-temperature equilibrium volume and bulk modulus are calculated for fcc Th and Pu by two independent all-electron, full-potential, electronic-structure methods: the full-potential linear augmented-plane-wave (FLAPW)…