Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

The high-pressure induced structural phase transitions and pressure induced elastic and anharmonic behavior of boron compounds viz. BN, BP, and BAs have been investigated using an inter-ionic potential approach based on charge transfer effect. These compounds go to NaCl phase (B1) under pressure from zinc blende phase (B3). The variations of second-order elastic constants and their combinations follow a systematic trend with pressure, identical to that observed in other compounds of zinc blende structure family. Shear stiffness constants decrease with increasing pressure up to phase transition pressure. The bulk moduli of these compounds are in reasonably good agreement with other theoretical and experimental data. The values of phase transition pressure of these compounds obtained by using the present approach are also in good agreement with those predicted by using the pseudo potential approach. The present approach has also succeeded in predicting the Born and relative st!
ability criterion for stable zinc blende phase of these compounds. We also present a set of third-order elastic constants and pressure derivatives of second-order elastic constants for boron compounds.