Chemical Bonding of Solids

• In this chapter an analysis of chemical binding of materials is made, introducing concepts like the crystal orbital overlap population. Numerical examples of equilibrium volume of the transition metals, lanthanides and actinides are presented. Calculated equilibrium volumes of refractory materials are compared to experimental values. The cohesive energy is defined, and calculations are compared to experiment for the lanthanides. The structural stability of sp-bonded metals, transition metals, and actinides is discussed. In addition calculations of mixed valent materials, using the Kimbal–Falicov model are described. The chapter ends with a description of calculations of elastic constants of materials. For all calculations a comment on convergence of different computational parameters is made.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Annan materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Other Materials Engineering (hsv//eng)

Nyckelord

Chemical Binding

Cohesive Energy

Elastic Constant

Equilibrium Volume

Lanthanide Series

Publikations- och innehållstyp

vet (ämneskategori)

kap (ämneskategori)