Molecular dynamics simulation of oxides with ionic-covalent bonds

Thermochimica Acta

Volumn 372, Issue 1-2, 2001, Pages 143-152

  Belashchenko, D K ^a   Ostrovski, O I ^b  

^a NATIONAL UNIVERSITY OF SCIENCE AND TECHNOLOGY MISIS   (Russian Federation)

^b UNIVERSITY OF NEW SOUTH WALES   (Australia)

Author keywords

Ionic covalent bonds; Molecular dynamics; Oxide; Simulation; Structure; Thermodynamic properties

Indexed keywords

CALCIUM SILICATE; OXIDE; SILICON DIOXIDE;

ARTICLE; BINDING AFFINITY; COMPRESSION; COVALENT BOND; DENSITY; ENERGY; IONIZATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; SIMULATION; VIBRATION;

EID: 0035837546     PISSN: 00406031     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-6031(01)00452-X     Document Type: Article

References (16)

1. K Belashchenko D. Russ. Chem. Rev. 66:1997;733.
2. Tersoff J. Phys. Rev. B. 38:1988;9902.
3. Woodcoc L.V., Angell C.A., Cheeseman P. J. Chem. Phys. 65:1976;1565.
4. Belashchenko D.K., Ostrovski O.I., Saposznikova S.Yu. Metall. Trans. B. 29B:1998;105.
5. Mozzi R.L., Warren B.E. J. Appl. Cryst. 2:1969;164.
6. N.A. Vatolin, E.A. Pastukhov, Diffractional Study of the Structure of High-Temperature Melts, Nauka, Moscow, 1980 (in Russian).
7. Stillinger F.H., Weber T.A. Phys. Rev. B. 31:1985;5262.
8. Nakano A., Kalia R.K., Vashishta P. J. Non-cryst. Solids. 171:1994;157.
9. Mitra S.K. Phil. Mag. B. 45:1982;529.
10. Hansen J.P. Phys. Rev. A8:1973;3096.
11. Chemical Handbook, Nauka, Moscow, 1962, Chapter 1 (in Russian).
12. Narten A.H.J. Chem. Phys. 56:1972;1905.
13. Chemical Encyclopedia, Moscow, Vol. 2, 1990 (in Russian).
14. Lin P.L., Pelton A.D. Metall. Trans. B. 10B:1979;667.
15. Belashchenko D.K., Grytzenko A.B., Ostrovski O.I. Russ. Metall. (Metally). 3:1991;47.
16. Y. Waseda, The Structure of Non-crystalline Materials: Liquids and Amorphous Solids, McGraw-Hill, New York, 1980.