메뉴 건너뛰기




Volumn 34, Issue 7, 2014, Pages 1809-1818

Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7

Author keywords

Ceramic; First principles calculations; Thermal barrier material; Zirconium pyrophosphate

Indexed keywords


EID: 84894271354     PISSN: 09552219     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jeurceramsoc.2014.01.003     Document Type: Article
Times cited : (47)

References (52)
  • 1
    • 0031632489 scopus 로고    scopus 로고
    • Isotropic negative thermal expansion
    • Sleight A.W. Isotropic negative thermal expansion. Annu Rev Mater Sci 1998, 28:29-43.
    • (1998) Annu Rev Mater Sci , vol.28 , pp. 29-43
    • Sleight, A.W.1
  • 2
    • 0023437303 scopus 로고
    • 7 and related solid solutions
    • 7 and related solid solutions. J Mater Sci 1987, 22:3762-3764.
    • (1987) J Mater Sci , vol.22 , pp. 3762-3764
    • Ota, T.1    Yamai, I.2
  • 4
    • 33748563106 scopus 로고    scopus 로고
    • Preparation of zirconium pyrophosphate bonded silicon nitride porous ceramics
    • Chen F., Shen Q., Yan F.Q., Zhang L.M. Preparation of zirconium pyrophosphate bonded silicon nitride porous ceramics. Mater Sci Technol 2006, 22:915-918.
    • (2006) Mater Sci Technol , vol.22 , pp. 915-918
    • Chen, F.1    Shen, Q.2    Yan, F.Q.3    Zhang, L.M.4
  • 5
    • 0033365674 scopus 로고    scopus 로고
    • Proton conductivity of mesoporous zirconium phosphate pyrophosphate
    • Alberti G., Casciola M., Cavalaglio S., Vivani R. Proton conductivity of mesoporous zirconium phosphate pyrophosphate. Solid State Ionics 1999, 125:91-97.
    • (1999) Solid State Ionics , vol.125 , pp. 91-97
    • Alberti, G.1    Casciola, M.2    Cavalaglio, S.3    Vivani, R.4
  • 6
    • 33646831479 scopus 로고    scopus 로고
    • Luminescence of some zirconium-containing compounds under vacuum ultraviolet excitation
    • Kaneyoshi M. Luminescence of some zirconium-containing compounds under vacuum ultraviolet excitation. J Lumin 2006, 121:102-108.
    • (2006) J Lumin , vol.121 , pp. 102-108
    • Kaneyoshi, M.1
  • 12
    • 0030868032 scopus 로고    scopus 로고
    • 3+-activated zirconium pyrophosphate: influence of compensating and sensitizing impurities
    • 3+-activated zirconium pyrophosphate: influence of compensating and sensitizing impurities. J Mater Sci Lett 1997, 16:161-164.
    • (1997) J Mater Sci Lett , vol.16 , pp. 161-164
    • Pelova, V.1    Grigorov, L.2    Bogatchev, G.3
  • 13
    • 0009979822 scopus 로고    scopus 로고
    • Heterogeneous zirconium and titanium catalysts for the selective synthesis of 5-hydroxymethyl-2-furaldehyde from carbohydrates
    • Benvenuti F., Carlini C., Patrono P., Galletti A.M.R., Sbrana G., Massucci M.A., et al. Heterogeneous zirconium and titanium catalysts for the selective synthesis of 5-hydroxymethyl-2-furaldehyde from carbohydrates. Appl Catal A: Gen 2000, 193:147-153.
    • (2000) Appl Catal A: Gen , vol.193 , pp. 147-153
    • Benvenuti, F.1    Carlini, C.2    Patrono, P.3    Galletti, A.M.R.4    Sbrana, G.5    Massucci, M.A.6
  • 15
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 1990, 41:7892-7895.
    • (1990) Phys Rev B , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1
  • 16
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • Ceperley D.M., Alder B.J. Ground state of the electron gas by a stochastic method. Phys Rev Lett 1980, 45:566-569.
    • (1980) Phys Rev Lett , vol.45 , pp. 566-569
    • Ceperley, D.M.1    Alder, B.J.2
  • 17
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys Rev B 1976, 13:5188-5192.
    • (1976) Phys Rev B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 21
    • 84956078977 scopus 로고
    • Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizittsbedingung für Einkristalle
    • Reuss A. Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizittsbedingung für Einkristalle. Z Angew Math Mech 1929, 9:49-58.
    • (1929) Z Angew Math Mech , vol.9 , pp. 49-58
    • Reuss, A.1
  • 22
    • 33144479510 scopus 로고
    • The elastic behaviour of a crystalline aggregate
    • Hill R. The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 1952, 65:349-354.
    • (1952) Proc Phys Soc A , vol.65 , pp. 349-354
    • Hill, R.1
  • 24
    • 19944374347 scopus 로고
    • A simplified method for calculating the Debye temperature from elastic constants
    • Anderson O.L. A simplified method for calculating the Debye temperature from elastic constants. J Phys Chem Solids 1963, 24:909-917.
    • (1963) J Phys Chem Solids , vol.24 , pp. 909-917
    • Anderson, O.L.1
  • 25
    • 0015620048 scopus 로고
    • Computer simulation of crystal structures applied to the solution of the superstructure of cubic silicondiphosphate
    • Tillmanns E., Gebert W., Baur W.H. Computer simulation of crystal structures applied to the solution of the superstructure of cubic silicondiphosphate. J Solid State Chem 1973, 7:69-84.
    • (1973) J Solid State Chem , vol.7 , pp. 69-84
    • Tillmanns, E.1    Gebert, W.2    Baur, W.H.3
  • 28
    • 36549100412 scopus 로고
    • A simple measure of electron localization in atomic and molecular systems
    • Becke A.D., Edgecombe K.E. A simple measure of electron localization in atomic and molecular systems. J Chem Phys 1990, 92:5397-5403.
    • (1990) J Chem Phys , vol.92 , pp. 5397-5403
    • Becke, A.D.1    Edgecombe, K.E.2
  • 31
  • 32
  • 33
    • 28244479274 scopus 로고    scopus 로고
    • Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principles
    • 214103
    • Wu Z.G., Chen X.J., Struzhkin V.V., Cohen R.E. Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principles. Phys Rev B 2005, 71(214103):1-5.
    • (2005) Phys Rev B , vol.71 , pp. 1-5
    • Wu, Z.G.1    Chen, X.J.2    Struzhkin, V.V.3    Cohen, R.E.4
  • 34
    • 67650957726 scopus 로고    scopus 로고
    • Recent progress in theoretical prediction, preparation, and characterization of layered ternary transition-metal carbides
    • Wang J.Y., Zhou Y.C. Recent progress in theoretical prediction, preparation, and characterization of layered ternary transition-metal carbides. Annu Rev Mater Res 2009, 39:415-433.
    • (2009) Annu Rev Mater Res , vol.39 , pp. 415-433
    • Wang, J.Y.1    Zhou, Y.C.2
  • 35
    • 0026850213 scopus 로고
    • Theoretical predication of structure and related properties of intermetallics
    • Pettifor D.G. Theoretical predication of structure and related properties of intermetallics. Mater Sci Technol 1992, 8:345-349.
    • (1992) Mater Sci Technol , vol.8 , pp. 345-349
    • Pettifor, D.G.1
  • 36
    • 16444380912 scopus 로고
    • Analytic nearest-neighbor model for fcc metals
    • Johnson R.A. Analytic nearest-neighbor model for fcc metals. Phys Rev B 1988, 37:3924-3931.
    • (1988) Phys Rev B , vol.37 , pp. 3924-3931
    • Johnson, R.A.1
  • 37
    • 79959262851 scopus 로고    scopus 로고
    • Modeling hardness of polycrystalline materials and bulk metallic glasses
    • Chen X.Q., Niu H.Y., Li D.Z., Li Y.Y. Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 2011, 19:1275-1281.
    • (2011) Intermetallics , vol.19 , pp. 1275-1281
    • Chen, X.Q.1    Niu, H.Y.2    Li, D.Z.3    Li, Y.Y.4
  • 38
    • 36149006366 scopus 로고
    • Contributions to the theory of beta-phase a11oys
    • Zener C. Contributions to the theory of beta-phase a11oys. Phys Rev 1947, 71:846-851.
    • (1947) Phys Rev , vol.71 , pp. 846-851
    • Zener, C.1
  • 39
    • 0023994778 scopus 로고
    • Elastic anisotropy in zirconia single crystals
    • Ingel R.P., Lewis D. Elastic anisotropy in zirconia single crystals. J Am Ceram Soc 1988, 71:265-271.
    • (1988) J Am Ceram Soc , vol.71 , pp. 265-271
    • Ingel, R.P.1    Lewis, D.2
  • 41
    • 0037472569 scopus 로고    scopus 로고
    • Materials selection guidelines for low thermal conductivity thermal barrier coatings
    • Clarke D.R. Materials selection guidelines for low thermal conductivity thermal barrier coatings. Surf Coat Technol 2003, 163-164:67-74.
    • (2003) Surf Coat Technol , pp. 67-74
    • Clarke, D.R.1
  • 42
    • 0037821169 scopus 로고
    • Nonmetallic crystals with high thermal conductivity
    • Slack G.A. Nonmetallic crystals with high thermal conductivity. J Phys Chem Solids 1973, 34:321-335.
    • (1973) J Phys Chem Solids , vol.34 , pp. 321-335
    • Slack, G.A.1
  • 43
    • 84996235418 scopus 로고
    • Temperature variation of the Grüneisen parameter in magnesium oxide
    • Ganesan S. Temperature variation of the Grüneisen parameter in magnesium oxide. Philos Mag 1962, 7:197-205.
    • (1962) Philos Mag , vol.7 , pp. 197-205
    • Ganesan, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.