Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, 474 011 MP, India.
J Mol Model. 2012 Jul;18(7):3341-50. doi: 10.1007/s00894-011-1347-2. Epub 2012 Jan 22.
The pressure induced structural and mechanical properties of nanocrystalline ZnO, ZnS, ZnSe, GaN, CoO, CdSe, CeO(2), SnO(2), SiC, c-BC(2)N, and β-Ga(2)O(3) with different grain sizes have been analyzed under high pressures. The molecular dynamics simulation model has been used to compute isothermal equation of state, volume collapse and bulk modulus of these materials in nano and bulk phases at ambient and high pressures and compared with the experimental data. It is evident from these calculations that the change in particle size affects directly the phase transition pressure and bulk modulus. The values of phase transition pressure and bulk modulus increase with decrease in grain size of the material. The equilibrium cell volume and volume collapse in parent phase is directly proportional to the grain size of the materials. Present results are in good agreement with experimental data. The model is able to explain these thermodynamic properties at varying temperatures and pressures successfully.
不同晶粒尺寸的纳米晶 ZnO、ZnS、ZnSe、GaN、CoO、CdSe、CeO(2)、SnO(2)、SiC、c-BC(2)N 和 β-Ga(2)O(3)在高压下的结构和力学性能。使用分子动力学模拟模型计算了这些纳米和块状材料在环境压力和高压下的等压状态方程、体积塌缩和体弹性模量，并与实验数据进行了比较。从这些计算中可以明显看出，颗粒尺寸的变化直接影响相变压力和体弹性模量。相变压力和体弹性模量的值随着材料晶粒尺寸的减小而增加。母相的平衡胞体积和体积塌缩与材料的晶粒尺寸成正比。目前的结果与实验数据吻合较好。该模型能够成功地解释不同温度和压力下的这些热力学性质。
