基于改进分析型嵌入原子法模型和晶格动力学理论,在谐和近似下重现了面心立方金属锶沿[00ζ]、[0ζζ]、[ζζζ]和[0ζ1]四个高对称方向上声子谱的实验结果,预测了沿[0.5 1-αα]、[0.5+α1-α0]、[0.5+α0.5+α0.5-2α]和[α1-αα]四个低对称方向上的声子谱,并讨论了不同对称方向上不同色散支的兼并特征和振动性质.结果发现:高对称方向上声子谱的计算结果与实验结果非常吻合,在低频附近二者完全一致.在[00ζ]和[ζζζ]两个高对称方向上,振动方向不同的两个声频横波模AT1和AT2兼并为一个声频横波模AT;在其它高对称方向上没有兼并现象,各个色散支的振动方向和振动模式不随波矢变化.
参考文献
| [1] | Sachin J N;Sharda J S;Rajendra R A .Structure,surface morphology and thermal study of strontium tartrate crystals grown in silica gel by single diffusion method[J].Adv Appl Sci Res,2013,4(5):223. |
| [2] | Liu S F;Liu L Y;Kang L G .Refinement role of electromagnetic stirring and strontium in AZ91 magnesium alloy[J].Journal of Alloys and Compounds,2008,450(1-2):546. |
| [3] | Dargusch M S;Zhu S M;Nie J F et al.Micro structural analysis of the improved creep resistance of a die-cast magnesium-aluminum-rare earth alloy by strontium additions[J].Scripta Materialia,2009,60(2):116. |
| [4] | O. Hellman;I. A. Abrikosov;S. I. Simak .Lattice dynamics of anharmonic solids from first principles[J].Physical review, B. Condensed matter and materials physics,2011(18):180301:1-180301:4. |
| [5] | LIANG Xi-xia,BAN Shi-liang.Optical vibration modes and electron-phonon interaction in ternary mixed crystals of polar semiconductors[J].中国物理（英文版）,2004(01):71-81. |
| [6] | Morse P M .Diatomic molecules according to the wave mechanics Ⅱ vibrational levels[J].Physical Review,1929,34(7):57. |
| [7] | Murrell J N;Sorbie K S .New analytic form for potential energy curves of stable diatomic states[J].J Chem Soc:Faraday Trans,1974,70(2):1552. |
| [8] | Sebetci A .A density functional study of bare and hydrogenated platinum clusters[J].Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature,2006(1):9-18. |
| [9] | Daw M S;Baskes M I .Embedded atom method:A review derivation and application to impurities,surface and other defectsin metals[J].Physical Review B:Condensed Matter,1984,29(12):6443. |
| [10] | Boykin TB.;Vogl P. .Dielectric response of molecules in empirical tight-binding theory - art. no. 035202[J].Physical Review.B.Condensed Matter,2002(3):5202-0. |
| [11] | Ouyang Y F;Zhang B W .Analytic embedded atom potentials for bcc metals:Application to calculating the thermodynamic data of bcc alloys[J].Physics Letters A,1994,192(1):79. |
| [12] | Hu W Y;Zhang B W;Huang B Y .Analytic modified embedded atom potentials to HCP metals[J].Journal of Physics:Condensed Matter,2001,13(1):193. |
| [13] | Hu W Y;Zhang B W .Point defect properties in body-centered cubic transition metals with analytic EAM interatomic potential[J].Computation materials science,2002,23(1-4):175. |
| [14] | Zhang J M;Xin H;Zhang Y et al.Atomic-scale calculation of the energy for Cu/Ni interface[J].J Phys Chem C,2009,113(28):12272. |
| [15] | Xiu-Mei Wei;Jian-Min Zhang;Ke-Wei Xu;Vincent Ji .Surface effect on the GSF energy of Al[J].Applied Surface Science: A Journal Devoted to the Properties of Interfaces in Relation to the Synthesis and Behaviour of Materials,2008(20):6683-6686. |
| [16] | Shi H W;Ouyang Y F;Zhong X P .Formation enthalpies of Ce-Th-Yb calculated with EAM[J].Journal of Rare Earths,2005,23:468. |
| [17] | Xie Y;Zhang J M .Atomistic simulation of phonon dispersion for body-centred cubic alkali metals[J].Canadian Journal of physics,2008,86:801. |
| [18] | Buchenau U;Heiroth M;Schobe H R .Lattice dynamics of strontium and barium[J].Physical Review B:Condensed Matter,1984,30(6):3502. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%