Thermodynamic approximations for cooperative phenomena in solids are reviewed and a new approximation is proposed and developed. The method calculates the configurational free energy for Ising and Heisenberg model systems, from a series of quasi-chemical reactions, adopting a system renormalization solution strategy.Magnetic and suitable order-disorder transformations are properly represented as higher order transitions. An elastic energy term is introduced to take into account the atomic size and shape change effects in metallic alloys. With this method we can distinguish when an ordering transition becomes first order. The method is also suitable for a theoretical calculation of the magnetic free energy contribution to ferromagnetic alloy...
A thermomechanical model describing pseudoelasticity at finite strains is developed. It is Euleria...
Most of the models for the macroscopic behaviour of shape memory alloys (SMA) rely upon the assumpti...
Ab initio electronic structure theory is known as a useful tool for prediction of materials properti...
A statistical thermodynamic approximation for cooperative phenomena in Ising and Heisemberg systems ...
A one-dimensional model for a shape memory alloy is proposed. It provides a simplied description of ...
A simple modelling method to extend first-principles electronic structure calculations to finite tem...
Spin-electron exchange model is generalized and used for description of magnetic states of amorphous...
International audienceIn this report we review the method of explicit calculations of interatomic ex...
The standard theoretical framework for predicting phase diagrams and other thermodynamic properties ...
International audienceElastic modeling of spin-crossover materials has boomed remarkably these last ...
International audienceThe calculation of free energy differences for thermally activated mechanisms ...
In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems...
The main topic of this Thesis is total-energy calculations of metallic systems, with and without ads...
Some issues that arise when modeling elastic energy for binary alloys are discussed within the conte...
Theoretical investigations of spectroscopic and magnetic properties of metallic systems in the bulk,...
A thermomechanical model describing pseudoelasticity at finite strains is developed. It is Euleria...
Most of the models for the macroscopic behaviour of shape memory alloys (SMA) rely upon the assumpti...
Ab initio electronic structure theory is known as a useful tool for prediction of materials properti...
A statistical thermodynamic approximation for cooperative phenomena in Ising and Heisemberg systems ...
A one-dimensional model for a shape memory alloy is proposed. It provides a simplied description of ...
A simple modelling method to extend first-principles electronic structure calculations to finite tem...
Spin-electron exchange model is generalized and used for description of magnetic states of amorphous...
International audienceIn this report we review the method of explicit calculations of interatomic ex...
The standard theoretical framework for predicting phase diagrams and other thermodynamic properties ...
International audienceElastic modeling of spin-crossover materials has boomed remarkably these last ...
International audienceThe calculation of free energy differences for thermally activated mechanisms ...
In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems...
The main topic of this Thesis is total-energy calculations of metallic systems, with and without ads...
Some issues that arise when modeling elastic energy for binary alloys are discussed within the conte...
Theoretical investigations of spectroscopic and magnetic properties of metallic systems in the bulk,...
A thermomechanical model describing pseudoelasticity at finite strains is developed. It is Euleria...
Most of the models for the macroscopic behaviour of shape memory alloys (SMA) rely upon the assumpti...
Ab initio electronic structure theory is known as a useful tool for prediction of materials properti...