Application of shell model in molecular dynamics simulation to MgO
Liu Zi-Jiang (刘子江)ab, Cheng Xin-Lu (程新路)b, Chen Xiang-Rong (陈向荣)bc, Zhang Hong (张红)b, Lu Lai-Yu (逯来玉)b
a Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract The P－V－T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P－V－T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.
Received: 30 December 2003
Revised: 12 February 2004
Accepted manuscript online:
Fund: Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Ministry of Education.
Cite this article:
Liu Zi-Jiang (刘子江), Cheng Xin-Lu (程新路), Chen Xiang-Rong (陈向荣), Zhang Hong (张红), Lu Lai-Yu (逯来玉) Application of shell model in molecular dynamics simulation to MgO 2004 Chinese Physics 13 1096
Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass Tzu-Chia Chen, Mahyuddin KM Nasution, Abdullah Hasan Jabbar, Sarah Jawad Shoja, Waluyo Adi Siswanto, Sigiet Haryo Pranoto, Dmitry Bokov, Rustem Magizov, Yasser Fakri Mustafa, A. Surendar, Rustem Zalilov, Alexandr Sviderskiy, Alla Vorobeva, Dmitry Vorobyev, and Ahmed Alkhayyat. Chin. Phys. B, 2022, 31(9): 096401.
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
