Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study
Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study
复制标题
DOI：
10.1016/j.chemgeo.2008.06.051
复制
发表时间：
2009-01
期刊：
影响因子：
3.9
通讯作者：
M. Méheut;M. Lazzeri;E. Balan;F. Mauri
中科院分区：
文献类型：
--
作者：
M. Méheut;M. Lazzeri;E. Balan;F. Mauri
采用基于密度泛函理论的第一性原理方法计算了所选硅酸盐（石英、顽火辉石、镁橄榄石、利蛇纹石、高岭石）中氧和硅的同位素分馏因子。在氧的情况下，理论和实验之间的良好协议。在硅的情况下，协议和差异与现有的估计平衡分馏因素进行了讨论。研究了硅氧分馏因子、硅酸盐聚合度和化学组成之间的关系，并与以往的半经验模型进行了比较。
Isotopic fractionation factors for oxygen and silicon in selected silicates (quartz, enstatite, forsterite, lizardite, kaolinite) are calculated using first-principles methods based on density-functional theory. Good agreement between theory and experiment is found in the case of oxygen. In the case of silicon, agreement and differences with existing estimates of equilibrium fractionation factors are discussed. The relationship between silicon and oxygen fractionation factors, silicate polymerization degree and chemical composition is studied and compared with previous semi-empirical models.