The melting of MgO - Computer calculations via molecular dynamics

Physics and Chemistry of Minerals

Volumn 23, Issue 1, 1996, Pages 42-49

  Vocadlo L ^a   Price, G D ^a  

^a UNIVERSITY OF LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER MODEL; MAGNESIUM OXIDE; MELTING; MOLECULAR DYNAMICS;

EID: 0029752220     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00202992     Document Type: Article

References (36)

1. Allen MP, Tildesley DJ (1987) Computer Simulation of Liquids. Clarendon Press, Oxford
2. Belonoshko AB, Dubrovinsky LS (1995) Molecular Dynamics of NaC1 (B 1 and B 2) and MgO (B 1) Melting: Two-Phase Simulation. In press to Am Mineral
3. Bollmann W (1992) Formation Volume of Schottky Defects (Vacancies) in Inorganic and Organic Compounds and the Defect Formation Mechanism of Melting. Crys Res Technol 27: 673-684
4. Born M, Huang K (1954) Dynamical Theory of Crystal Lattices. Oxford University Press, Oxford
5. Catlow CRA, Norgett MI (1978) United Kingdom Atomic Energy Authority (UKAEA). Report AERE M 2936. UKAEA, Harwell
6. Cohen RE, Gong Z (1994) Melting and Melt Structure of MgO at High Pressures. Phys Rev B 50: 12301-12311
7. Ewald RP (1921) Die Berechnung Optischer und Elektrostatischer Gitterpotentiale. Ann Phys 64: 253-287
8. Ewald RP (1937) Gottinger Nechr Math-Phys K 1:55
9. Ferneyhough R, Fincham D, Price GD, Gillan MJ (1994) The Melting of MgO Studied by Molecular Dynamics Simulation. Model Sim Mat Sci Eng 2: 1101-1110
10. Fincham D, Mackrodt WC, Mitchell PJ (1994) MgO at High Temperatures and Pressures: Shell Model Lattice Dynamics and Molecular Dynamics. J Phys Cond Matt 6: 393-404
11. Gear CW (1966) The Numerical Integration of Ordinary Differential Equations of Various Orders. Report ANL 7126, Argonne National Laboratory
12. Hausleitner C, Hafner J (1989) A Theoretical Study of the Melting Curve of Iron to Very High Pressure. J Phys Cond Matt 1: 5243-5252
13. Isaak DJ, Cohen RE, Mehl MJ (1990) Calculated Elastic and Thermal Properties of MgO at high Pressure and Temperature. J Geophys Res 95: 7055-7067
14. Jackson INS, Liebermann RC (1974) Melting and Elastic Shear Instability of Alkali Halides. J Phys Chem Solids 35: 1115-1119
15. nd Edition. NSRDSNBS 37, Washington DC, 1141 pp
16. Knittle E (1995) Static Compression Measurements of Equations of State. In: Mineral Physics and Crystallography, A Handbook of Physical Constants. AGU Reference Shelf 2. Ed. T.J. Ahrens
17. Kraut EA, Kennedy GC (1966) New Melting Law at High Pressures. Phys Rev Lett 16: 608-609
18. Lennard-Jones JE, Devonshire AF (1939) A Theory of Melting and the Structure of Liquid. Proc Roy Soc A 169:317-318
19. Lewis GV, Catlow CRA (1985) Potential Models for Ionic Solids. J Phys C Solid State Phys 18: 1149-1161
20. Lindemann FA (1910) Ueber die Berechnung molekularer Eigenfrequenzen. Phys Z 11: 609-612
21. Lynden-Bell RM, van Duijneveldt JS, Frenkel D (1993) Free Energy Changes on Freezing and Melting Ductile Metals. Mol Phys 80: 801-814
22. Matsui M (1989) Molecular Dynamics Study of the Structural and Thermodynamic Properties of MgO Crystal with Quantum Correction. J Chem Phys 91: 489-494
23. 3 Perovskite at High Pressures and Temperatures. Nature 351: 735-737
24. Nose S (1984) A Molecular Dynamics Method for Simulations in the Canonical Ensemble. Mol Phys 52: 255-268
25. Ohtani E (1983) Melting Temperature Distribution and Fractionation in the Lower Mantle. Phys Earth Planet Int 33:12-25
26. Parker SC, Price GD (1989) Computer Modelling of Phase Transitions in Minerals. Adv Solid State Chem 1: 295-327
27. Parrinello M, Rahman A (1980) Crystal Structure and Pair Potentials: A Molecular Dynamics Study. Phys Rev Lett 45:1196-1199
28. Poirier JP (1991) Introduction to the Physics of the Earth's Interior. Cambridge University Press, Cambridge
29. Poirier JP, Price GD (1992) Dislocation Melting of Metals. Phys Earth Planet Int 69: 153-162
30. Rivier N, Duffy DM (1982) On the Topological Entropy of Atomic Liquids and the Latent Heat of Fusion. J Phys C Solid State Phys 15: 2867-2874
31. Simon F, Glatzel G (1929) Bemerkungen zur Schmelzdruckkurve. Z Annorg Allg Chem 178: 309-316
32. Smith W (1985) MDCSPC Daresbury Laboratory CCP5 program, Daresbury
33. Stoneham AM, Sangster MJL (1985) The Diffusion of Ions with Multiple Valence - the Oxidation of Transition Metal Alloys. Phil Mag B 52: 717-727
34. Ubbelohde AR (1978) The Molten State of Matter. Wiley and Sons, Chichister
35. 3 Perovskite Derived from Large Scale Molecular Dynamics Simulations. Phys Chem Min 18: 407-415
36. Zerr A, Boehler R (1994) Constraints on the Melting Temperature of the Lower Mantle from High Pressure Experiments on MgO and Magnesiowüstite. Nature 371: 506-508