Equation of state of zircon- and scheelite-type dysprosium orthovanadates: a combined experimental and theoretical study
PBN-AR
Instytucja
Instytut Wysokich Ciśnień Polskiej Akademii Nauk
Informacje podstawowe
Główny język publikacji
en
Czasopismo
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN
0953-8984
EISSN
1361-648X
Wydawca
IOP PUBLISHING LTD
Rok publikacji
2014
Numer zeszytu
2
Strony od-do
025401-025401
Numer tomu
26
Identyfikator DOI
Liczba arkuszy
Słowa kluczowe
en
RARE-EARTH ORTHOVANADATES
AUGMENTED-WAVE METHOD
HIGH-PRESSURE
AB-INITIO
POWDER DIFFRACTION
PHASE-TRANSITIONS
DYVO4
RAMAN
CRYSTAL
TBVO4
Streszczenia
Język
en
Treść
Dysprosium orthovanadate, DyVO4, belongs to a family of zircon-type orthovanadates showing a phase transition to scheelite-type structures at moderate pressures below 10 GPa. In the present study, the equations of state (EOSs) for both these phases were determined for the first time using high-pressure x-ray diffraction experiments and ab initio calculations based on the density functional theory. Structural parameters for scheelite-type DyVO4 were calculated from x-ray powder diffraction data as well. The high-pressure experiments were performed under pseudo-hydrostatic conditions at pressures up to 8.44 GPa and 5.5 GPa for the stable zircon-type and metastable (quenched) scheelite-type samples, respectively. Assuming as a compression model the Birch-Murnaghan EOS, we obtained the EOS parameters for both phases. The experimental bulk moduli (K-0) for zircon-type and scheelite-type DyVO4 are 118(4) GPa and 153(6) GPa, respectively. Theoretical equations of state were determined by ab initio calculations using the PBE exchange-correlation energy functional of Perdew, Burke, and Ernzerhof. These calculations provide K-0 values of 126.1 GPa and 142.9 GPa for zircon-type and scheelite-type DyVO4, respectively. The reliability of the present experimental and theoretical results is supported by (i) the consistency between the values yielded by the two methods (the discrepancy in K-0 is as low as about 7% for each of the studied polymorphs) and (ii) their similarity to results obtained under similar compression conditions (hydrostatic or pseudo-hydrostatic) for other rare-earth orthovanadates, such as YVO4 and TbVO4.
Cechy publikacji
ORIGINAL_ARTICLE
Inne
System-identifier
682351
CrossrefMetadata from Crossref logo
Cytowania
Liczba prac cytujących tę pracę
Brak danych
Referencje
Liczba prac cytowanych przez tę pracę
Brak danych