Abstract
The equilibrium concentration of polyvacancy in crystal is formulated by modifying the grand canonical ensemble. The generalized equation can be applied to obtain the concentration of vacancy in any order and shape in crystal. In this work, a Widom-like particle insertion method is adopted implemented with molecular dynamics simulation to obtain individual formation free energies for constituent vacancies in polyvacancy. As a case study, equilibrium concentrations and formation free energies were obtained of four and nine trivacancies identified in face-centred-cubic (FCC) and hexagonal-close-packed (HCP) hard-sphere crystals, respectively. The result is in excellent agreement with literature data available for the FCC. Further, stabilities of equilateral triangular trivacancies are elucidated and their relative stabilities in FCC and HCP hard-sphere crystals are reported. Overall trivacancy concentration is higher in the HCP HS crystal.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
