Perturbed Molecular Dynamics for Calculating Thermal Conductivity of Zirconia

References

• Ziman JM 1960 Electrons and Phonons, Oxford University Press Oxford UK Chapter 8
   Google Scholar
• Klemens PG 1969 Theory of thermal conductivity in solids Tye RP Thermal Conductivity, Academic Press London 1 1 68
   Google Scholar
• Ashurst , WT and Hoover , WG . 1972 . Non-equilibrium molecular dynamics: shear viscosity and thermal conductivity . Bull. Am. Phys. Soc. , 17 : 1196
   Google Scholar
• Bresme , F , Hafskjord , B and Wold , I . 1996 . Nonequilibrium molecular dynamics study of heat conduction in ionic systems . J. Phys. Chem. , 100 : 1879
   Web of Science ®Google Scholar
• Schelling , PK and Phillpot , SR . 2001 . Mechanism of thermal transport in zirconia and yttria-stabilized zirconia by molecular-dynamics simulation . J. Am. Ceram. Soc. , 84 : 2997
   Google Scholar
• Schelling , PK , Phillpot , SR and Keblinski , P . 2002 . Phonon scattering at a semiconductor interface by molecular-dynamics simulation . Appl. Phys. Lett. , 80 : 2484
   Web of Science ®Google Scholar
• Oligschleger , C . 1999 . Simulation of thermal conductivity and heat transport in solids . Phys. Rev. B , 59 : 4125
   Web of Science ®Google Scholar
• Ladd , AJC , Moran , B and Hoover , WG . 1986 . Lattice thermal conductivity: a comparison of molecular dynamics and anharmonic lattice dynamics . Phys. Rev. B , 34 : 5058
   PubMed Web of Science ®Google Scholar
• Bernu , B and Hansen , JP . 1982 . Thermal conductivity of a strongly coupled hydrogen plasma . Phys. Rev. Lett. , 48 : 1375
   Google Scholar
• Lindan , PJD and Gillan , MJ . 1991 . A molecular dynamics study of the thermal conductivity of CaF2 and UO2 . J. Phys.: Condens. Matter , 3 : 3929
   Web of Science ®Google Scholar
• Takase , K and Ohtori , N . 1999 . Thermal conductivity of molten salt by MD simulation. Optimization of calculation conditions . Electrochemistry , 67 : 581
   Web of Science ®Google Scholar
• Takase , K , Akiyama , I and Ohtori , N . 1999 . Thermal conductivity of silica glass at high temperature by molecular dynamics simulation . Mater. Trans. JIM , 40 : 1258
   Google Scholar
• Hirosaki , N , Ogata , S , Kocer , C , Kitagawa , H and Nakamura , Y . 2002 . Molecular dynamics calculation of the ideal thermal conductivity of single-crystal α- and β-Si3N4 . Phys. Rev. B , 65 : 134110
   Google Scholar
• Ciccotti , G , Jacucci , G and McDonald , IR . 1979 . ‘Thought-experiments’ by molecular dynamics . J. Stat. Phys. , 21 : 1
   Web of Science ®Google Scholar
• Evans , DJ . 1982 . Homogeneous NEMD algorithm for thermal conductivity—application of non-canonical linear response theory . Phys. Lett. , 91A : 457
   Google Scholar
• Evans DJ Morriss GP 1990 Statistical Mechanics of Nonequilibrium Liquids, Academic Press London 3 6
   Google Scholar
• Gillan , MJ and Dixon , M . 1983 . The calculation of thermal conductivities by perturbed molecular dynamics simulation . J. Phys. C: Solid State Phys. , 16 : 869
   Google Scholar
• Grover , R , Hoover , WG and Moran , B . 1985 . Corresponding states for thermal conductivities via nonequilibrium molecular dynamics . J. Chem. Phys. , 83 : 1255
   Google Scholar
• Motoyama , S , Ichikawa , Y , Hiwatari , Y and Oe , A . 1999 . Thermal conductivity of uranium dioxide by nonequilibrium molecular dynamics simulation . Phys. Rev. B , 60 : 292
   Google Scholar
• Massobrio , C and Ciccotti , G . 1984 . Lennard–Jones triple-point conductivity via weak external fields . Phys. Rev. A , 30 : 3191
   Web of Science ®Google Scholar
• Paolini , GV and Ciccotti , G . 1987 . Cross thermotransport in liquid mixtures by nonequilibrium molecular dynamics . Phys. Rev. A , 35 : 5156
   PubMed Web of Science ®Google Scholar
• Kubo , R . 1957 . Statistical-mechanics theory of irreversible processes. I. General theory and simple application to magnetic and conduction problem . J. Phys. Soc. Jpn. , 12 : 570
   Google Scholar
• Green , MS . 1951 . J. Chem. Phys. , 19 : 1036
   Web of Science ®Google Scholar
• de Groot SR Mazur P 1962 Non-equilibrium Thermodynamics, North-Holland Amsterdam 8
   Google Scholar
• Gillan , MJ . 1991 . The molecular dynamics calculation of transport coefficients . Phys. Scr. , T39 : 362
   Google Scholar
• Irving , JH and Kirkwood , JG . 1950 . The statistical mechanical theory of transport processes. IV. The equation of hydrodynamics . J. Chem. Phys. , 18 : 817
   Web of Science ®Google Scholar
• Ewald , PP . 1921 . Die Berechnung optischer unt elektrostatischer Gitterpotentiale . Ann. Phys. (Leipzig) , 64 : 253
   Web of Science ®Google Scholar
• Hansen J-P 1986 Molecular-dynamics simulation of Coulomb system in two and three dimensions Proceedings of the 97th Intl. Enrico Fermi School of Physics, North-Holland Amsterdam
   Google Scholar
• Kittel C 1986 Introduction to Solid State Physics, Wiley New York 604 608
   Google Scholar
• Bernu , B and Vieillefosse , P . 1978 . Transport coefficients of the classical one-component plasma . Phys. Rev. A , 18 : 2345
   Google Scholar
• Yoshiya, M, Takase, K. and Ohtori, N, Private communication.
   Google Scholar
• Nosé , S . 1984 . A molecular dynamics method for simulations in the canonical ensemble . Mol. Phys. , 52 : 255
   Web of Science ®Google Scholar
• Hoover , WG . 1985 . Canonical dynamics: equilibrium phase-space distributions . Phys. Rev. A , 31 : 1695
   PubMed Web of Science ®Google Scholar
• Parrinello , M and Rahman , A . 1981 . Polymorphic transitions in single crystals: a new molecular dynamics method . J. Appl. Phys. , 52 : 7182
   Web of Science ®Google Scholar
• WinMASPHYC ver. 2.0 (Fujitsu Limited, 2001).
   Google Scholar
• Hoover WG 1986 HOOVER: molecular dynamics Lecture Notes in Physics, Springer-Verlag Berlin 258 9 10
   Google Scholar
• Hasselman , DPH , Johnson , LF , Bentsen , LD , Syed , R , Lee , HL and Swain , MV . 1987 . Thermal diffusivity and conductivity of dense polycrystalline ZrO2 ceramics: a survey . Am. Ceram. Soc. Bull. , 66 : 799
   Web of Science ®Google Scholar
• Klemens , PG and Gell , M . 1998 . Thermal conductivity of thermal barrier coatings . Mater. Sci. Eng. A , 245 : 143
   Web of Science ®Google Scholar
• Bisson , J-F , Fournier , D , Poulain , M , Lavigne , O and Mévrel , R . 2000 . Thermal conductivity of yttria-zirconia single crystals, determined with spatially resolved infrared thermography . J. Am. Ceram. Soc. , 83 : 1993
   Web of Science ®Google Scholar