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First principles calculations of thermodynamic properties of ZrB2

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Treść / Zawartość
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Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The thermodynamic properties, which are the important bulk properties for solids, have been investigated for ZrB2 under pressure through the quasi harmonic Debye model. The dependences of thermal expansion, Gruneisen parameter, Debye temperature and specific heat on pressure P are successfully obtained. The obtained results are in a good agreement with the available experimental and other theoretical data.
Rocznik
Strony
113–--124
Opis fizyczny
Bibliogr. 22 poz., rys., tab.
Twórcy
autor
  • Department of Physics, Noida International University, Greater Noida India -201310
autor
  • Department of Physics, Noida International University, Greater Noida India -201310
Bibliografia
  • [1] Hoard J.L., Hughes R.E.: In: The Chemistry of Boron and its Compounds (E.L. Muetterties (Ed.)). Wiley, New York 1967.
  • [2] Samsonov G.V., Vinitskii I.M.: Handbook of Refractory Compounds. Plenum Press, New York 1980.
  • [3] Blanco M.A., Francisco E., Luana V.: GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Comput. Phys. Commun. 158(2004), 57–72.
  • [4] Francisco E., Recio J.M., Blanco M.A., Martín Pendás A.: Quantummechanical study of thermodynamic and bonding properties of MgF2. J. Phys. Chem. 102(1998), 1595–1601.
  • [5] Perdew J.P., Zunger A.: Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23(1981), 5048.
  • [6] Ceperley D.M., Alder B.J.: Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45(1980), 566.
  • [7] Hartwingsen C., Goedecker S.: Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. J. Hutter, Phys. Rev. B 58(1998), 3641.
  • [8] Segall M.D., Lindan P.L.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., Payne M.C.: First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys. Condens. Matter 14(2002), 2717–2744.
  • [9] Milman V., Winkler B., White J.A., Packard C.J., Payne M.C., Akhmatskaya V.E., Nobes R.H.: Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study. Int. J. Quantum Chem. 77(2000), 895.
  • [10] Loa I., Kunc K., Syassen K., Bouvier P.: Crystal structure and lattice dynamics of AlB2 under pressure and implications for MgB2. Phys. Rev. B 66(2002), 134101.
  • [11] Vajeeston P., Ravindran P., Ravi C., Asokamani R.: Electronic structure, bonding, and ground-state properties of AlB2-type transition-metal diborides. Phys. Rev. B 63(2001), 045115.
  • [12] Mahmud S.T., Islam A.K.M.A., Islam F.N.: V B2 and ZrB2: a density functional study. J. Phys. Condensed Matter 16(2004), 2335.
  • [13] Hongzhi Fu, Min Teng, Xinhua Hong, Ying Lu, Tao Gao: Elastic and thermodynamic properties of ZrB2: First principle study. Physica B 405(2010), 846–851.
  • [14] Shein I.R., Ivanovskii A.L.: Band structure of ZrB2, VB2, NbB2 and TaB2 hexagonal diborides: Comparison with the superconducting MgB2. Phys. Solidr State 44(2002), 10, 1833–1839 (see also cond-mat super-con (2001) 0109445).
  • [15] Samsonov G.V., Vinitskii I.: Refractory Compounds. Metallurgia. Moscow 1976 (in Russian).
  • [16] Gasparov V.A., Sidorov N.S., Zverkova I.I., Kulakov M.P.: Electron transport in diborides: Observation of superconductivity in ZrB2 . JETP Lett. 73(2001), 532.
  • [17] Epelbaum V.A., Gurevich M.A.: On Zr-B phase diagram: Formation of ZrB2 phase. Zh. Fiz. Khim. 32(1958), 2274.
  • [18] Wang J., Yip S., Phillpot S.R., Wolf D.: Mechanical instabilities of homogeneous crystals. Phys. Rev. B 52(1995), 12627.
  • [19] Wallace D.C.: Thermodynamics of Crystals, Wiley, New York 1972.
  • [20] Karki B.B., Ackland G.J., Crain J.: Elastic instabilities in crystals from ab initio stress-strain relations. J. Phys.: Condens. Matter 9(1997), 8579.
  • [21] Barron T.H.K., Klein M.L.: Second-order elastic constants of a solid under stress. Proc. Phys. Soc. 85 (1965), 523–532.
  • [22] Born M.: On the stability of crystal lattices. Proc. Cambridge Philos. Soc. 36(1940), 160.
Uwagi
Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2018).
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-60795312-243c-4902-a2b4-b9be429a2513
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