COMPARATIVE INVESTIGATIONS OF THE TOTAL-ENERGY OF NaCl WITH ATOMIC-LEVEL SIMULATIONS

T. SONG; X. W. SUN; P. GUO; J. H. TIAN; H. W. LU

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COMPARATIVE INVESTIGATIONS OF THE TOTAL-ENERGY OF NaCl WITH ATOMIC-LEVEL SIMULATIONS

机译：用原子水平模拟法比较NaCl的总能量

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Shell-model molecular dynamics (SM-MD) simulations have been performed to investigate the total energy of NaCl under high pressure and temperature. The total energy as a function of pressure at 300 K and the total energy as a function of temperature at 0.1 MPa have been obtained and compared with the calculated data using two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potentials, with full treatment of long-range Coulomb forces. Compared with shell-model potentials, the MD simulation with BMHFT is little large. Despite its achievement in rendering these effects in a computationally tractable form, the SM is known to have limitations. At an extended pressure and temperature ranges, total energy has also been predicted. The properties of NaCl are summarized in the pressure range of 0-80 GPa and the temperature up to 1500 K.

机译：已经进行了壳模型分子动力学（SM-MD）模拟以研究在高压和高温下NaCl的总能量。获得了300 K压力下的总能量和0.1 MPa温度下的总能量，并将其与使用两体刚度离子Born-Mayer-Huggins-Fumi-Tosi（BMHFT）的计算数据进行比较）潜力，可以充分利用远程库仑力。与壳模型电势相比，使用BMHFT进行的MD仿真几乎没有很大。尽管在以计算上容易处理的形式呈现这些效果方面取得了成就，但已知SM有局限性。在扩展的压力和温度范围内，总能量也已被预测。在0-80 GPa的压力范围和最高1500 K的温度下总结了NaCl的特性。

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《JP Journal of Solids and Structures》 |2010年第3期|共11页
作者
T. SONG; X. W. SUN; P. GUO; J. H. TIAN; H. W. LU;
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正文语种 eng
中图分类固体力学;
关键词
Total-energy; NaCl; Molecular dynamics simulation; High pressure and temperature;

机译：总能;氯化钠;分子动力学模拟;高压高温;

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COMPARATIVE INVESTIGATIONS OF THE TOTAL-ENERGY OF NaCl WITH ATOMIC-LEVEL SIMULATIONS

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