Theoretical study of high-pressure phase stability of NaZr 2 (PO 4 ) 3 via elastic constants and equation of state
作者： Ravi Chinnappan , B. K. Panigrahi
DOI: 10.1007/S12648-016-0923-9
关键词: Diffraction 、 Equation of state (cosmology) 、 Enthalpy 、 Materials science 、 Orthorhombic crystal system 、 Thermodynamics 、 Density functional theory 、 Bar (unit) 、 Phase (matter) 、 Bulk modulus
摘要: Phase stability of \(\mathrm {NaZr_2(PO_4)_3}\) has been studied through density functional theory calculations elastic constants, equation state and enthalpies. The changes in constants as a function pressure show that the ambient rhombohedral (R\(\bar{3}c\)) becomes unstable above 8 GPa this instability is driven by softening C\(_{44}\) constant one Born criteria. High-pressure equation-of-state enthalpy further (\(R\bar{3}c\)) structure transforms first into another (R3) phase subsequently to LiZr\(_2\)(PO\(_4\))\(_3\)-type orthorhombic at pressures 6 respectively which are agreement with recent x-ray diffraction study. Analysis interatomic distances allows for shorter Na–O Zr–P bonds high appears enable strong bonding stability. Calculated formation bulk modulus found be reasonable respective experimental values.
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John Freserick Nye, Physical properties of crystals ,(1985)
V. I. Pet’kov, K. V. Kir’yanov, A. I. Orlova, D. B. Kitaev, Thermodynamic properties of the MZr2(PO4)3 (M=Na, K, Rb or Cs) compounds Journal of Thermal Analysis and Calorimetry. ,vol. 65, pp. 381- 389 ,(2001) , 10.1023/A:1017960531525
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Q. Wang, G. A. Saunders, D. P. Almond, M. Cankurtaran, K. C. Goretta, Elastic and nonlinear acoustic properties of YBa2Cu3O7-x ceramics with different oxygen contents. Physical Review B. ,vol. 52, pp. 3711- 3726 ,(1995) , 10.1103/PHYSREVB.52.3711
T. Le Bihan, S. Heathman, M. Idiri, G. H. Lander, J. M. Wills, A. C. Lawson, A. Lindbaum, Structural behavior of α-uranium with pressures to 100 GPa Physical Review B. ,vol. 67, pp. 134102- ,(2003) , 10.1103/PHYSREVB.67.134102
A. Droghetti, C. D. Pemmaraju, S. Sanvito, Predicting d 0 magnetism: Self-interaction correction scheme Physical Review B. ,vol. 78, pp. 140404- ,(2008) , 10.1103/PHYSREVB.78.140404
Zhi-Jun Zhang, Hao-Hong Chen, Xin-Xin Yang, Jing-Tai Zhao, Guo-Bin Zhang, Chao-Shu Shi, None, VUV spectroscopic properties of rare-earth (RE3+ = Eu, Tb, Tm)-doped AZr2(PO4)3 (A+ = Li, Na, K) type phosphate Journal of Physics D. ,vol. 41, pp. 105503- ,(2008) , 10.1088/0022-3727/41/10/105503
R. M. Hazen, L. W. Finger, Compressibilities and high‐pressure phase transitions of sodium tungstate perovskites (NaxWO3) Journal of Applied Physics. ,vol. 56, pp. 311- 313 ,(1984) , 10.1063/1.333964
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865