Topotaxial intergrowth and origin of antiperthite in monzogranite

<p>The crystallographic orientation of antiperthite (squared alkali feldspar inclusions grow inside plagioclase host) in Tiantangzai monzogranite from Dabie Mountain was investigated. The morphology of alkali feldspar inclusions is hexahedron, three pairs of parallel faces are controlled by the (010), (001) and (110) planes of the host plagioclase, respectively. Some plagioclase develops albite polysynthetic twin, defined the twinned individuals as Pl(1) and Pl(2), respectively; some alkali feldspar inclusions are related by Carlsbad twin, the twinned individuals are also defined as Kfs(1) and Kfs(2), respectively. Pl(1) is oriented similarly to Kfs(1). The topotaxial relationship between Pl(2) and Kfs(1) is similar to albite-twin. The topotaxial relationship between Kfs(2) and Pl(1) is similar to Carlsbad-twin. Kfs(2) and Pl(2) would form a topotaxial relationship similar to Carlsbad-albite-twin. Pl(1) generally becomes thinner or disappears in the regions where alkali feldspar inclusions developed. The development sequence of the alkali feldspar inclusions and the polysynthetic albite twin needs to be further investigated. Electron microprobe line scanning shows a homogeneous K, Ca and Na distribution in a single plagioclase grain with inclusions developed, suggesting that the origin of alkali feldspar inclusion may not be related to exsolution. The fractures in the host plagioclase are well developed, but most fractures do not pass through the embedded alkali feldspar. The precipitated alkali feldspar may be a result of alkali-bearing fluids penetrating through fractures and replacing plagioclase. The rim of some larger anhedral alkali feldspar inclusions has many voids, the local average misorientation map indicates there is a rectangular area with low misorientation difference inside the anhedral inclusions. The anhedral alkali feldspar inclusions are presumed to form by secondary replacement on top of the original rectangular inclusions.</p>

Density functional theory calculations of merohedric twinning in KLiSO4

Density functional theory (DFT) calculations have been performed on five models of periodic, polysynthetic twin interfaces in the ambient-temperature phase of KLiSO4, which has space group P63. The models represent the three merohedric twin laws (m||z, 2⊥z and 1̅) with boundary plane (1 0 1̅ 0), also with boundary plane (0 0 0 1) in case of m, and with boundary plane (1 2̅ 1 0) in case of 1̅. The models satisfy stoichiometry at the boundary plane and maintain the fourfold coordination of the Li and S atoms and the twofold coordination of the oxygen atoms. Relaxed lattice parameters and atomic positions were determined by DFT, using the DMol3 code with functional PBEsol. The energy difference between polysynthetic twin and single crystal per primitive cell of the twin is 0.0009 eV for m(0 0 0 1), 0.09 eV for 1̅(1 0 1̅ 0), 0.58 eV for m(1 0 1̅ 0) and 0.55 eV for 2(1 0 1̅ 0). In KLiSO4 crystals grown from aqueous solutions the first twin was frequently observed, similarly also the second twin in Cr-doped crystals, whereas the third twin appeared only rarely and the fourth was not observed. Not only for KLiSO4 but also for quartz, the energy of twins and the frequency of their occurrence are closely connected for crystals grown from aqueous solutions, whereas for the formation of transformation twins the availability of twin nuclei plays a major role.