Computer simulation of noncrystalline ionic-covalent oxides CaO-P2O5

被引：9
|
作者：
Belashchenko, DK
Ostrovskii, OI
机构：
[1] Moscow Technol Univ, Moscow Steel & Alloys Inst, Moscow 117936, Russia
[2] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia
来源：
INORGANIC MATERIALS | 2002年 / 38卷 / 02期
关键词：
D O I：
10.1023/A:1014065127380
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The semiclassical molecular dynamics simulation method proposed earlier for studying ionic-covalent oxide systems was applied to noncrystalline calcium phosphates. The expressions for the potentials of ionic-covalent bonds were found. Taking into account mixed bonding improves agreement with the experiment tal data on the density, energy, and structure of the condensed calcium phosphates. The charge on the phosphorus ion depends on its nearest neighbor environment and is 3.41 +/- 0.19 in 3CaO (.) P2O5 and 3.54 +/- 0.52 in CaO (.) 2P(2)O(5). The simulated structures are rather loose and contain large voids.
引用
收藏
页码：146 / 152
页数：7
相关论文
共 50 条
  • [1] Computer Simulation of Noncrystalline Ionic–Covalent Oxides CaO–P2O5
    D. K. Belashchenko
    O. I. Ostrovskii
    [J]. Inorganic Materials, 2002, 38 : 146 - 153
  • [2] Computer simulation of noncrystalline P2O5, an ionic-covalent oxide
    Belashchenko, DK
    Ostrovskii, OI
    [J]. INORGANIC MATERIALS, 2002, 38 (01) : 48 - 55
  • [3] Computer simulation of noncrystalline ionic-covalent oxides in the SiO2-CaO-FeO system
    Belashchenko, DK
    Ostrovski, OI
    [J]. INORGANIC MATERIALS, 2002, 38 (08) : 799 - 804
  • [4] Computer simulation of the structure of liquid and glassy CaO-P2O5 oxides
    Belashchenko, DK
    [J]. INORGANIC MATERIALS, 1997, 33 (05): : 475 - 480
  • [5] Computer Simulation of Noncrystalline P2O5 , an Ionic–Covalent Oxide
    D. K. Belashchenko
    O. I. Ostrovskii
    [J]. Inorganic Materials, 2002, 38 : 48 - 55
  • [6] Computer Simulation of Noncrystalline Ionic–Covalent Oxides in the SiO2–CaO–FeO System
    D. K. Belashchenko
    O. I. Ostrovski
    [J]. Inorganic Materials, 2002, 38 : 799 - 804
  • [7] Molecular dynamics simulation of oxides with ionic-covalent bonds
    Belashchenko, DK
    Ostrovski, OI
    [J]. THERMOCHIMICA ACTA, 2001, 372 (1-2) : 143 - 152
  • [8] Magnetic relaxation of spins in CaO-P2O5 system
    Kitamura, N
    Ohta, H
    Motokawa, M
    [J]. PHYSICA B-CONDENSED MATTER, 1996, 219-20 : 112 - 114
  • [9] Thermodynamic model and structure of CaO-P2O5 glasses
    Chromcikova, M.
    Liska, M.
    Machacek, J.
    Sulcova, J.
    [J]. JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 2013, 114 (02) : 785 - 789
  • [10] Thermodynamic Assessment of the MgO-P2O5 and CaO-P2O5 Systems
    Ding Guo-Hui
    Xie Wei
    Jung In-Ho
    Qiao Zhi-Yu
    Du Guang-Wei
    Cao Zhan-Min
    [J]. ACTA PHYSICO-CHIMICA SINICA, 2015, 31 (10) : 1853 - 1863
12345