Ab-initio Study of the Properties of Advanced Metal Nitrides
Esther Orisakwe
Broschiertes Buch

Ab-initio Study of the Properties of Advanced Metal Nitrides

Elastic Moduli of advanced orthorhombic binary and ternary metal nitrides

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Materials are modeled by the ab-initio plane wave pseudopotential methods using density functional theory. In this book, we are seeking new ultrahard with enhanced elastic and mechanical properties, thermal stability as well as hardness which might be of advantage over known traditional materials - diamond and cubic boron nitride. Structural, elastic and electronic properties of the advanced metal nitrides M2N3 and their ternary phases were investigated using both the local density approximation (LDA) and the generalized gradient approximation (GGA). The relative stability of the ternary phase...