A transferable interatomic potential for caesium phosphomolybdate

R.B. Hammond¹, A.W. Khan¹, A.J. Scott², H. Steele³

¹Institute of Particle Science and Engineering and, ²Institute for Materials Research, School of Process, Environmental and Materials Engineering, University of Leeds, Leeds, LS2 9JT, UK

³National Nuclear Laboratory, Hinton House, Risley, Warrington, Cheshire, WA3 6AS, UK

Email: phy0awk@leeds.ac.uk

ABSTRACT

Interatomic potential parameters derived through empirical fitting techniques using GULP (General Utility Lattice Program).  The derived potential provides very good agreement between experimental and predicted structural parameters of caesium phosphomolybdate, Cs₃PMo₁₂O₄₀ (CPM).  The stability of CPM potential has been tested in using the molecular dynamics capability of GULP and is being transferred to more powerful DL_POLY package (Daresbury Laboratory). The transfer of these parameters to other Keggin, [PMo₁₂O₄₀]^3-, based structures reproduce lattice parameters in close agreement with experimentally derived structures taken from Inorganic Crystal Structure Database (ICSD) accessed via The United Kingdom Chemical Database Service.  All lattice parameters are reproduced to within approximately 1% and bond lengths are within 5%.  Details of the unit cell parameters for CPM are also reported. 

Keywords: Keggin, Interatomic potential, Caesium Phosphomolybdate