2011
DOI: 10.1103/physrevb.84.064103
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Pressure-induced phase transitions in AgClO4

Abstract: AgClO 4 has been studied under compression by x-ray diffraction and density functional theory calculations. Experimental evidence of a structural phase transition from the tetragonal structure of AgClO 4 to an orthorhombic barite-type structure has been found at 5.1 GPa. The transition is supported by total-energy calculations. In addition, a second transition to a monoclinic structure is theoretically proposed to take place beyond 17 GPa. The equation of state of the different phases is reported as well as th… Show more

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Cited by 27 publications
(34 citation statements)
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“…In case of anhydrite the barite-related structure has been reported as orthorhombic (Pbnm) phase through a monazite-type phase at high-pressure and high-temperature conditions, while a distorted-barite related phase (P2 1 2 1 2 1 ) is formed at high pressure itself in BaSO 4 [31]. A related structure is also found as a post-barite phase in AgClO 4 [33]. According with the orthorhombic HP structure we found, the volume change at the second transition is of approximately 14%.…”
Section: Resultsmentioning
confidence: 83%
“…In case of anhydrite the barite-related structure has been reported as orthorhombic (Pbnm) phase through a monazite-type phase at high-pressure and high-temperature conditions, while a distorted-barite related phase (P2 1 2 1 2 1 ) is formed at high pressure itself in BaSO 4 [31]. A related structure is also found as a post-barite phase in AgClO 4 [33]. According with the orthorhombic HP structure we found, the volume change at the second transition is of approximately 14%.…”
Section: Resultsmentioning
confidence: 83%
“…the cation subarray AB of the post-barite structure can be considered as an intermediate framework between the FeB-type (corresponding to the initial Pnma barite structure) and the CsCl-type structures 6 . Adittionally, Errandonea and coworkers have recently proposed a monoclinic P2 1 /m structure for a HP post-barite phase in AgClO 4 , which also presents an AB sublattice closely related to the CsCl-type structure 13 .…”
Section: Introductionmentioning
confidence: 99%
“…The volume difference is typical of density-functional theory (DFT) calculations at the B3LYP level. [43][44][45] Calculations also provide a good description of the pressure dependence of structural parameters. In particular, by fitting the energy vs. volume curve to a second-order Birch-Murnaghan EOS 39 a bulk modulus (B 0 ) of 74.7 GPa is obtained.…”
Section: Calculations: Scheelite Phasementioning
confidence: 99%
“…19 These differences between calculations and experiments are typical of DFT calculations. 22,[40][41][42][43][44][45][46] However, they usually describe well the pressure dependence of E g .…”
mentioning
confidence: 99%