Towards a microscopic theory of the modulus of elasticity in crystalline covalent materials and a survey of potential superhard materials

• Autores: Bucknum, Michael J.; Castro, Eduardo Alberto
• Año de publicación: 2005
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Química; Chemical Bond; Elasticity Theory; Elasticity Modulo; Deformation Parameter; Superhard Material
• Institución: Universidad Nacional de La Plata

The present report is an account of the generalization of the dynamic elasticity theory earlier proposed by Bucknum et al. and applied to the cubic diamond and tetragonal glitter lattices. It describes a theory of elasticity in which the elasticity moduli are based upon the microscopic constants of the various structure-types. Such microscopic constants include the force constants of the chemical bonds in the unit of pattern of the material, its associated lattice parameters, and the elastic chemical bond deformation parameters of the material. In developing the outward features of the dynamic elasticity model, it is shown that an integral over the force density in the unit cell of a given material; where the force is modeled based upon the elastic deformation forces of the chemical bonds in the unit of pattern of the material, and the volume is written as a function of the deformations taking place inside the unit cell of the material; generates the terms for calculating its modulus of elasticity at pressure, in components, that are directed along the principal axes of the unit cell. Several potential solutions to the problem of superhardness are discussed and illustrated.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas