Abstract
The phase transition, elastic and thermodynamic properties of beryllium (Be) have been studied at high pressures by plane-wave ultrasoft pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA). It is found that the hcp → bcc phase transition of Be occurs at 506 GPa (T = 0 K ) and occurs at 1200 K (P = 0 GPa ). The coefficients of linear thermal expansion of the hexagmal close-packed (hcp), bcc and orthorhombic Be have been calculated. The hcp → orthorhombic → bcc phase transitions do not occur in all range of pressures, that is to say, the orthorhombic Be is not an intermediate phase between the hcp and bcc Be. The obtained bulk modulus (B0) are 113.2 GPa (for hcp Be), 113.1 GPa (for bcc Be) and 70.5 GPa (for orthorhombic Be), respectively.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.