Chin. Phys. Lett.  1999, Vol. 16 Issue (4): 235-237    DOI:
Original Articles |
Molecular Dynamics Simulation Study of MgO Crystal
ZHANG Yong-hong1;HUANG Shi-ping2
1Institute of Materials, Shanghai University, Shanghai 200072 2Shanghai Enhanced Laboratory of Ferrometallurgy, Shanghai University, Shanghai 200072
Cite this article:   
ZHANG Yong-hong, HUANG Shi-ping 1999 Chin. Phys. Lett. 16 235-237
Download: PDF(215KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract Molecular dynamics simulation of MgO crystal at different temperature and pressure was carried out by using the shell model of ionic polarizability. The prediction of thermal expansion is in good agreement with the experiment. The heat capacity has been calculated with a semi-classical approximate method. The calculated values are less than the experimental data because the anharmonic effect and quantum correlation were not taken into account. The changes of transverse-optic and longitudinal-optic modes with the compression ration are also calculated.
Keywords: 02.70.Ns      65.70.+y      63.20.-e     
Published: 01 April 1999
PACS:  02.70.Ns (Molecular dynamics and particle methods)  
  65.70.+y  
  63.20.-e (Phonons in crystal lattices)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y1999/V16/I4/0235
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
ZHANG Yong-hong
HUANG Shi-ping
Related articles from Frontiers Journals
[1] CHEN Zhi-Wei,FU Xiu-Jun**. Quasicrystalline Phase with Eighteen-Fold Diffraction Symmetry in Molecular Dynamics Simulations[J]. Chin. Phys. Lett., 2012, 29(5): 235-237
[2] CHEN Qiong, YANG Xian-Qing**, WANG Zhen-Hui, ZHAO Xin-Yin. Two Kinds of Localized Oscillating Modes in Strongly Nonlinear Hertzian Chains with Defect[J]. Chin. Phys. Lett., 2012, 29(1): 235-237
[3] LIU Yue-Feng, WANG Bei, ZHENG Hai-Wu, LIU Xiang-Yang, GU Yu-Zong, ZHANG Wei-Feng. Temperature-Dependent Raman Spectrum of Hexagonal YMnO3 Films Synthesized by Chemical Solution Method[J]. Chin. Phys. Lett., 2010, 27(5): 235-237
[4] LI Jiu-Kai, TIAN Xiao-Feng. Molecular Dynamics Simulations of Thermal Properties of Solid Uranium Dioxide[J]. Chin. Phys. Lett., 2010, 27(3): 235-237
[5] JIANG Li-Guo, WU Heng-An, ZHOU Xiao-Zhou, WANG Xiu-Xi. Coarse-Grained Molecular Dynamics Simulation of a Red Blood Cell[J]. Chin. Phys. Lett., 2010, 27(2): 235-237
[6] TAN Da-Yong, XIAO Wan-Sheng, ZHOU Wen-Ge, SONG Mao-Shuang, XIONG Xiao-Lin, CHEN Ming. Raman Investigation of BaWO4-II Phase under Hydrostatic Pressures up to 14.8GPa[J]. Chin. Phys. Lett., 2009, 26(4): 235-237
[7] SHAN Li, CHENG Ming, LIU Kai-Xin, LIU Wei-Fu, CHEN Shi-Yang. New Discrete Element Models for Three-Dimensional Impact Problems[J]. Chin. Phys. Lett., 2009, 26(12): 235-237
[8] LIU Bin, WANG Jing-Yang, ZHOU Yan-Chun, LI Fang-Zhi,. Temperature Dependence of Elastic Properties for Amorphous SiO2 by Molecular Dynamics Simulation[J]. Chin. Phys. Lett., 2008, 25(8): 235-237
[9] FANG Nong-Yu, WU Fu-Gen, ZHANG Xin. Acoustic Band Gaps in Three-Dimensional NaCl-Type Acoustic Crystals[J]. Chin. Phys. Lett., 2008, 25(8): 235-237
[10] LIU Zheng-Bo, DONG Shun-Le, WANG Lin. Lattice Dynamical Simulation of Guest-Host Interaction in N2 Clathrate Hydrate[J]. Chin. Phys. Lett., 2008, 25(7): 235-237
[11] Aditya M. Vora. Modified Transition Temperature Equation for Superconductors[J]. Chin. Phys. Lett., 2008, 25(6): 235-237
[12] SUN Tie-Ying, LONG Xing-Gui, WANG Jun, HOU Qing, WU Zhong-Cheng, PENG Shu-Ming, LUO Shun-Zhong. Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals[J]. Chin. Phys. Lett., 2008, 25(5): 235-237
[13] HUNDUR Yakup, GUVENC Ziya B, HIPPLER Rainer. Dynamical Analysis of Sputtering at Threshold Energy Range: Modelling of Ar+Ni(100) Collision System[J]. Chin. Phys. Lett., 2008, 25(2): 235-237
[14] HAO Yan-Ming, HE Xiao-Hong, AN Li-Qun, FU Bin. Thermal Expansion Anomaly of Tb2Fe14Cr3 Compound[J]. Chin. Phys. Lett., 2008, 25(2): 235-237
[15] Aditya M. Vora. Phonon Dispersion in Equiatomic Li-Based Binary Alloys[J]. Chin. Phys. Lett., 2008, 25(2): 235-237
Viewed
Full text


Abstract