Analysis of the formation mechanism of ceramic grains and mechanical properties of Mo2FeB2-based cermets by valence electron structure.

The valence electron structures (VES) of Mo 2 FeB 2 -based cermets were constructed based on the empirical electron theory of solids and molecules (EET). The formation mechanism of grains and the influence of grain morphologies on the mechanical properties of the materials were explained in accordance with the calculated phase structure formation factors (S') and the interface electron structure (σ N : the number of atom state groups, ∆ρ': electron density difference, and ρ': electron density), respectively. The results indicated that the morphologies of the Mo 2 FeB 2 hard phase grains were reflected by the S' value of the distinct crystal planes. The progressive decrease in the Mo/B atomic ratio aggravated the differences between the S (210) ' and S (001) ' values and promoted the preferential growth of the hard phase grains along the [001] direction. This resulted in an increase in the (210)/(100) interface area, with the grains gradually forming an elongated structure. However, it was noticed that as the ratio of Mo to B increased, the value of |S (210) ' − S (001) '| gradually tended toward 0, which allowed the elongated hard phase grains to transform into quasi-equiaxial grains. In addition, the maximum decrease in the σ N value recorded was over 2500 when the Mo to B ratio increased continuously, indicating that the bonding strength at the (210)/(100) interface between the hard and binder phases was better at low Mo/B atomic ratios than at high Mo/B atomic ratios. This helped improve the fracture toughness and transverse rupture strength of the Mo 2 FeB 2 -based cermets. • Applying EET theory to the study of hard phase grain formation in Mo 2 FeB 2 -based cermets for the first time. • From the level of electrons, the formation mechanism of Mo 2 FeB 2 hard phase grains was explicated for the first time. • The influence of grain morphologies on the mechanical properties was explained using electron structure parameters. [ABSTRACT FROM AUTHOR]