全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...

固氖高压物态方程的量子理论计算

DOI: 10.11858/gywlxb.2012.01.006, PP. 41-47

Keywords: 二体势,三体势,从头算,固氖,物态方程

Full-Text   Cite this paper   Add to My Lib

Abstract:

运用Hartree-Fock计算方法和原子团簇理论,研究了高压下面心立方晶体氖中的二体相互作用、三体相互作用对中心原子势能及冷能的贡献。结合零点振动能,计算得到了固氖在4~208GPa压强范围内的等温物态方程。结果表明,在较高压强区域内,等温压缩线与高压实验数据符合得非常好;在压强超过100GPa的区域内,计算得到的等温压缩线较目前已有的理论研究结果系统地改善并提高了3%~5%,精确地解释了固氖的高压实验数据。

References

[1]  Pechenik E, Kelson I, Makov G. Many-body model of rare gases at high pressures [J]. Phys Rev B, 2008, 78(13): 134109.
[2]  Schwerdtfeger P, Hermann A. Equation of state for solid neon from quantum theory [J]. Phys Rev B, 2009, 80(6): 064106.
[3]  Drummond N D, Needs R J. Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon [J]. Phys Rev B, 2006, 73(2): 024107.
[4]  Tse J S, Klug D D, Shpakov V, et al. High pressure elastic properties of solid argon from first-principles density functional and quasi-harmonic lattice dynamic calculations [J]. Solid State Commun, 2002, 122(2): 557-560.
[5]  Shao X P, Gong T L, Chen Y, et al. Spectroscopic diagnosis of the relative ionization depth with different buffer gases [J]. Acta Physica Sinica, 2010, 59(3): 1677-1680. (in Chinese)
[6]  邵旭萍, 龚天林, 陈艳, 等. 不同载气下气体相对电离度的光谱诊断 [J]. 物理学报, 2010, 59(3): 1677-1680.
[7]  Errandonea D, Boehler R, Japel S, et al. Structural transformation of compressed solid Ar: An X-ray diffraction study to 114 GPa [J]. Phys Rev B, 2006, 73(9): 092106.
[8]  Cazorla C, Errandonea D, Sola E. High-pressure phases, vibrational properties, and electronic structure of Ne(He)2 and Ar(He)2: A first-principles study [J]. Phys Rev B, 2009, 80(6): 064105.
[9]  Pechenik E, Kelson I. Many-body model of rare gases at high pressures [J]. Phys Rev B, 2008, 78(13): 134109.
[10]  Dewaele A, Datchi F, Loubeyre P, et al. High pressure-high temperature equations of state of neon and diamond [J]. Phys Rev B, 2008, 77(9): 094106.
[11]  Aziz R A. An accurate intermolecular potential for neon [J]. High Temp High Press, 1980, 12: 565-577.
[12]  Freiman Y A, Tretyak S M. Many-body interactions and high-pressure equations of state in rare-gas solids [J]. Low Temp Phys, 2007, 33(6): 545-552.
[13]  Loubeyre P. Three-body-exchange interaction in dense rare gases [J]. Phys Rev B, 1987, 37(10): 5432-5439.
[14]  Rosciszewski K, Paulus B, Fulde P, et al. Ab initio coupled-cluster calculations for the fcc and hcp structures of rare-gas solids [J]. Phys Rev B, 2000, 62(9): 5482-5488.
[15]  Huang K, Han R Q. Solid State Physics [M]. Beijing: Higher Education Press, 1988: 137-139. (in Chinese)
[16]  黄昆, 韩汝琦. 固体物理学 [M]. 北京: 高等教育出版社, 1988: 137-139.
[17]  Neumann M, Zoppi M. Path-integral Monte Carlo simulations of solid neon at room temperature [J]. Phys Rev B, 2000, 62(1): 41-44.
[18]  Hemley R J, Zha C S, Jephcoat A P, et al. X-ray diffraction and equation of state of solid neon to 110 GPa [J]. Phys Rev B, 1989, 39(16): 11820-11827.
[19]  Finger L W, Hazen R M, Zou G, et al. Structure and compression of crystalline argon and neon at high pressure and room temperature [J]. Appl Phys Lett, 1981, 39(11): 892-894.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133