Analysis of Interatomic Separation-Pressure Relations for Alkali Halides and Periclase (MgO)
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摘要: 给出了一种新的方法来决定固体的离子间距与压强的关系,并将这种方法应用到碱卤化合物和MgO晶体。这种新方法的理论基础是利用Hildebrand 近似、并运用Harrison的处理方法来考虑排斥能,即考虑离子间的相互作用直到次临近离子。还利用了更精确的方法来计算偶极子-偶极子和偶极子-四极子之间的相互作用。利用这种新方法得到的结果和实验结果吻合得很好。
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关键词:
- Harrison 模型 /
- Hildebrand 近似 /
- van der Waals(vdW)能量
Abstract: A new method for the determination of interatomic separation-pressure relations is investigated and applied for alkali halides and MgO crystals. The method is developed by using Hildebrand approximation and an ionic model based on Harrison's treatment of overlap repulsive potential which takes into account the interactions up to second neighbors. The van der Waals dipole-dipole and dipole-quadrupole interactions calculated by more accurate methods are also included in the present work. It is found that the new method yield satisfactory results in agreement with the available experimental data.-
Key words:
- Harrison's model /
- Hildebrand approximation /
- van der Waals (vdW) energies
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Thomas L M, Shanker J. Analysis of Pressure-Volume Relations for NaCl Crystal at High Temperatures [J]. Solid State Communications, 1995, 96(6): 417-420. Shanker J, Kushwah S S, Kumar P. Equation of State and Pressure Derivatives of Bulk Modulus for NaCl Crystal [J]. Physica B, 1997, 239(3-4): 337-344. Shanker J, Kushwah S S. Analysis of Thermal Equation of State of Silicate Perovskites [J]. Physica B, 1998, 245(2): 190-194. Deng X Q, Yan Z T. Analysis of Some Two-Parameter Equations of State for the NaCl Crystal [J]. High Temperature-High Pressure, 2002, 34(2): 387-392. Yan Z T. Equation of State for Alkali Halide Crystal at High Pressure [J]. Chinese Journal of High Pressure Physics, 1995, 9(3): 234-240. (in Chinese) 严祖同. 高压下碱卤晶体的状态方程 [J]. 高压物理学报, 1995, 9(3): 234-240. Gaurav S, Sharma B S, Sharma S B, et al. Analysis of Equations of State for Solids under High Compressions [J]. Physica B, 2002, 322(3-4): 328-339. Papiya B R, Sushi B R. Temperature Effects on a New Equation of State of Solids [J]. J Phys Chem Solids, 2003, 64(8): 1305-1316. Harrison W A. Total Energies in the Tight-Binding Theory [J]. Phys Rev B, 1981, 23(10): 5230-5245. Tosi M P. Cohesion of Ionic Solids in the Born Model [A]. Seitz H F, Thurnbull D, Ehrenreich H. Solid State Physics(Volume 16) [M]. New York, San Francisco: Academic Press, 1964. 1. Anderson O L, Masuda K, Isaak D G. A New Thermodynamic Approach for High-Pressure Physics [J]. Phys Earth Planet In, 1995, 91(1-3): 3-16. Chauhan R S, Singh C P. Analysis of Melting for Alkali Halides Based on the Potential Energy Curve [J]. Physica B, 2002, 324(1-4): 151-156. Sherry A M, Kumar M. Analysis of Thermal Expansion for Alkali Halide Crystals Using the Isobaric Equation of State [J]. J Phys Chem Solids, 1991, 52(9): 1145-1148. He Q, Yan Z T. Study of Temperature Dependence of Bulk Modulus and Interatomic Separation for Ionic Solids [J]. Phys Status Solid B, 2001, 223(3): 767-771. Upadhyay S P, Kumar M. Thermal Expansion and Compression of Alkaline Earth Oxides and Cesium Halides at High Temperature and High Pressure [J]. Phys Status Solid B, 1995, 191(2): 299-305. Shanker J, Kumar M. Ion-Dependent and Crystal-Independent Interionic Potentials [J]. Phys Status Solid B, 1987, 142(2): 325-352. Yagi T. Experimental Determination of Thermal Expansivity of Several Alkali Halides at High Pressures [J]. J Phys Chem Solids, 1978, 39(2): 563-571. Anderson O L. Equations of State of Solids for Geophysics and Ceramic Science [M]. Oxford: Oxford University Press, 1995, 237.
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