The Stress-Strain Properties in Engineering

Simulation of Solids Starting from the First Principles ab initio Models) 

Computer simulation of solids has gradually developed from mere aids in supporting experimental data to powerful tools for predicting new materials and their structures and properties. 

Different approaches to simulation and modeling of solids were evolved, the most important of which are  

The particles which a solid consists of (nuclei, ions, electrons) are charged and have quantum properties. These particles constitute both isolated atoms and solids. However, an atom which interacts with other atoms and constitutes a solid, ceases to be oneself. An atom of a chemical element in a solid has different properties than an individual atom of the same element. 

Nevertheless, there is a logical trend to determine properties of a solid and explain them based on properties of the free atoms that constitute this solid. 

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