Thermodynamic properties of neptunium nitride: a first principles study

First Principles Prediction of Thermodynamic Properties

Hélio F. Dos Santos and Wagner B. De Almeida NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química, ICE Universidade Federal de Juiz de Fora (UFJF), Campus Universitário Martelos, Juiz de Fora LQC-MM: Laboratório de Química Computacional e Modelagem Molecular Departamento de Química, ICEx, Universidade Federal de Minas Gerais (UFMG) Campus Universitário, Pampulha, Belo Horiz...

Properties of multilayered and multicomponent nitride alloys from first principles

This thesis is a theoretical exploration of properties of multilayered and multicomponent nitride alloys, in particular their mixing thermodynamics and elastic behaviors. Systematic investigation of properties of a large class of materials, such as the multicomponent nitride solid solutions, is in line with the modern approach of high-throughput search of novel materials. In this thesis we benc...

First Principles Calculation of the Thermodynamic Properties of Silicon Clusters

The thermodynamic properties of Si clusters are calculated using rst principles quantum methods combined with molecular dynamics for simulating the trajectories of clusters. A plane wave basis is used with ab initio pseudopotentials and the local density approximation for determining the electronic energies and forces. Langevin molecular dynamics simulates thermal contact with a constant temper...

Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study

Thermodynamic Properties of Humid Gases from First Principles

Numerous scientific and industrial situations require thermodynamic properties of gas mixtures containing water. Examples include the development of humidity standards (where the dominant correction is the nonideality of water in the vapor phase) and design calculations for the utilization of synthesis and combustion gases in advanced power-generation cycles. In many of these cases, the conditi...