Strength Characteristics of Solids

The data calculated from first-principles and their comparison with experimental results for metals, semiconductors, oxides, and intermetaUic compounds are presented in Table 9.1. 

The results for pure metals are shown in eight rows of the Table 9.1. Potassium is a simple metal, aluminum and copper are described by the model of near-free electrons, molybdenum and tungsten are transition metals, and silver and gold are the noble metals. 

Interatomic Bonding in Solids Fundamentals,Simulation,andApplications, First Edition. Valim Levitin. 

Material B (CPa) Calculated Experimental Cohesive energy (eV/atom) Calculated Experimental Ref. 

The success of simulation is evident The first-principle approach enables one to predict with a high accuracy the strength of interatomic bonding for metals with different electronic structures. The cohesive energy of metals varies from —0.94 eV/atom (0.905 kj/mol) for potassium to —6.82 eV/atom (656.76 kj/mol) for molybdenum and —8.90eV/atom (857.07 kJ/mol) for tungsten. 

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