The Valence Electron Structure of High-Entropy Alloys

Empirical Electron Theory in Solids and Molecules (EET) was used to analyze the valence electron structure of ZrTiHfVNb, ZrTiHfVTa and ZrTiHfNbMo high-entropy alloys. The parameters characterizing the valence electron structure of high-entropy alloys were calculated, which were used to discuss the hardness and melting temperature of high-entropy alloys. The results show that the hardness of high-entropy alloys is positively correlated to the shared electron pair number in valence electron structure. The theoretical melting temperatures of high-entropy alloys were predicted by the parameters characterizing the valence electron structure.

Calculation Method of the Lattice Constants of Crystal at Different Temperature and Pressure

The lattice constants of crystal are the basis of the valence electron structure calculation with the bond length difference method of the empirical electron theory of the solid and molecules. However, the lattice constants change with temperature and pressure. In this paper, according to the nature of thermal expansion of crystal and generalized Hookes law, the relationships among lattice constants, temperature and pressure are established by using linear thermal expansion coefficient and elastic constant. Taken the lattice constants of hexagonal graphite as an example, the calculation results agree with experimental data greatly, which prove the viability of this calculation method.

Research of Cr1-xMxN's (M=Al,V,Ti,etc.,x=0.5) Coating Valence Electron Structure Calculation and Wear-Resisting Performance

Based on empirical electron theory of solid and molecule (EET, Empirical Electron Theory of Solids and Molecules) ,this paper calculated the Cr1 – xMxN molecular coating’s valence electron structure of the phase space and the valence electron structure of coating matrix phase out of phase interface. By analysing microscopic valence electron structure, we discussed the alloy elements’ influence on this series of coatings’ resistance. And we found that V elements can significantly increase the metal chromium nitride’s were resistance , element Ti takes the second place, element Al also has some effect.