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Lattice dynamics and high pressure phase transitions in AWO4 (A = Ba, Sr, Caand Pb) have been investigated using inelastic neutron scattering experiments,ab-initio density functional theory calculations and extensive moleculardynamics simulations. The vibrational modes that are internal to WO4 tetrahedraoccur at the highest energies consistent with the relative stability of WO4tetrahedra. The neutron data and the ab-initio calculations are found to be inexcellent agreement. The neutron and structural data are used to develop andvalidate an interatomic potential model. The model is used for classicalmolecular dynamics simulations to study their response to high pressure. Wehave calculated the enthalpies of the scheelite and fergusonite phases as afunction of pressure, which confirms that the scheelite to fergusonitetransition is second order in nature. With increase in pressure, there is agradual change in the AO8 polyhedra, while there is no apparent change in theWO4 tetrahedra. We found that that all the four tungstates amorphize at highpressure. This is in good agreement with available experimental observationswhich show amorphization at around 45 GPa in BaWO4 and 40 GPa in CaWO4. Onamorphization, there is an abrupt increase in the coordination of the W atomwhile the bisdisphenoids around A atom are considerably distorted. The paircorrelation functions of the various atom pairs corroborate these observations.Our observations aid in predicting the pressure of amorphization in SrWO4 andPbWO4, which have not been experimentally reported.

Inelastic Neutron Scattering Studies of Phonon Spectra and Simulations in Tungstates, AWO4 (A = Ba, Sr, Ca and Pb)