Muscovite (Ms) and phlogopite (Phl) series mineral is studied in the 2M₁ polytype and modeled by the substitution of three Mg²⁺ cations in the three octahedral sites of Phl [KMg₃(Si₃Al)O₁₀(OH)₂] by two Al³⁺ and one vacancy, increasing the substitution up to reach the Ms [KAl₂□(Si₃Al)O₁₀(OH)₂]. The series was computationally examined at DFT using Quantum ESPRESSO, as a function of pressure from − 3 to 9 GPa. Crystal structure is calculated, and cell parameters, and geometry of atomic groups agree with experimental values. OH in the Mg²⁺ octahedrons are approximately perpendicular to the (001) plane, meanwhile when they are in Al³⁺, octahedral groups are approximately parallel to this plane. From Quantum Theory of Atoms in Molecules, the atomic basins are calculated as a function of the pressure, K⁺ and basal O show the largest volumes. The bulk excess volume (Vxs) and the excess atomic volumes are analyzed as a function of the composition and the pressure. K⁺, basal and apical O Vxs show a behavior similar to the bulk Vxs as a function of the composition, keeping qualitatively this behavior as a function of pressure; substituent atoms do not show a Vxs behavior similar to the bulk and their effect consequently is mostly translated to atoms in the interlayer space. Atomic compressibilities are also calculated. Atomic compressibilities are separated in the different sheets of the crystal cell. Atomic moduli of K and basal O are the lowest and the ones behaving as the bulk modulus of the series. The atomic bulk modulus of the H’s is different depending of their position with respect to the (001) plane.

白云母 (Ms) 和金云母 (Phl) 系列矿物以 2 M ₁多型体进行研究，并通过在 Phl 的三个八面体位置中取代三个 Mg ^{2+阳离子进行建模 [KMg} ₃ (Si ₃ Al)O ₁₀ (OH) ₂ ]通过两个Al ³⁺和一个空位，增加取代度直至达到Ms[KAl ₂ □(Si ₃ Al)O ₁₀ (OH) ₂ ]。该系列使用 Quantum ESPRESSO 在 DFT 中进行计算检查，作为 - 3 至 9 GPa 压力的函数。计算了晶体结构，晶胞参数和原子团的几何形状与实验值一致。镁中的 OH²⁺八面体近似垂直于(001)面，同时​​当它们在Al ³⁺中时，八面体组近似平行于该平面。根据分子中原子的量子理论，原子盆被计算为压力的函数，K ⁺和基础 O 显示出最大的体积。分析总体过剩体积 (Vxs) 和过剩原子体积作为成分和压力的函数。钾⁺，基底和顶端 O Vxs 显示出与整体 Vxs 相似的行为，作为成分的函数，定性地保持这种行为作为压力的函数；取代基原子不表现出类似于本体的 Vxs 行为，因此它们的效应主要转化为层间空间中的原子。还计算了原子压缩率。原子压缩性在晶胞的不同片中是分开的。K 和基础 O 的原子模量最低，并且表现为该系列的体积模量。H 的原子体积模量根据它们相对于（001）面的位置而不同。