| 分子动力学模拟计算钙钛矿型CaSiO_3解压缩过程的红外振动谱 |
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| 作者单位： | 常熟理工学院化学与材料工程系 江苏215500(徐桦)，上海大学理学院化学系 上海200436(邵俊) |
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| 摘 要： | 对钙钛矿型CaSiO3从高压下解压缩变成非晶态的过程进行了分子动力学模拟,模拟所得的压力-体积关系与实验值符合较好.利用不同压力下的平衡构型计算了红外振动频谱,给出了六张振动频谱图.这些频谱图的变化与结构的变化完全一致,也与配位数的变化一致.从谱图上,观察到了非晶态出现的特征和钙钛矿型结构崩溃的迹象.多非晶形性转变是在压力非晶化后才出现的,这是一个新论点.
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| 关 键 词： | 钙钛矿型CaSiO3 分子动力学模拟 红外振动谱 压力诱导非晶化 多非晶形性转变 |
Calculated Vibrational Spectra of Perovskite CaSiO_3 on Decompression Using Molecular Dynamics Simulation |
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| Authors: | XU Hua SHAO Jun |
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| Institution: | XU Hua1,SHAO Jun2 |
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| Abstract: | The non-crystallization of perovskite CaSiO3 under decompression was studied with molecular dynamics(MD) simulation method.The calculated relation between pressure and volume for perovskite CaSiO3 is in reasonable agreement with the experimental data.Using the equilibrium configurations gotten from MD simulations under different pressures,the infrared vibrational spectra were calculated.Six diagrams of the infrared vibrational spectra were given.The changes of these spectra are consistent with the changes of the structure,and are also consistent with the changes of the coordination numbers.The characteristic features of amorphization and the characteristic features of the collapse of perovskite CaSiO3 have been observed.It is found that polyamorphic transformation has taken place after non-crystalline.This is a new point,which has notbeen reported before. |
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| Keywords: | perovskite CaSiO3 molecular dynamics simulation infrared vibrational spectrum pressure-induced amorphization polyamorphic transformation |
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