Pressure and thermal effects on elastic properties of single crystal alpha-Al2O3 from Monte-Carlo simulation

A rectangular structural unit cell of a-Al2O3 is generated from its hexagonal one. For the rectangular structural crystal with a simple interatomic potential [Matsui, Mineral Mag. 58A, 571 (1994)], the relations of lattice constants to homogeneous pressure and temperature are calculated by using Monte-Carlo method at temperature 298K and 0 GPa, respectively. Both numerical results agree with experimental ones fairly well. By comparing pair distribution function, the crystal structure of a-Al2O3 has no phase transition in the range of systematic parameters. Based on the potential model, pressure dependence of isothermal bulk moduli is predicted. Under variation of general strains, which include of external and internal strains, elastic constants of a-Al2O3 in the different homogeneous load are determined. Along with increase of pressure, axial elastic constants increase appreciably, but nonaxial elastic constants are slowly changed.

Molecular dynamics studies on dislocations in crystallites of nanocrystalline alpha-iron

Molecular dynamics simulations have been carried our to study the atomic structure of the crystalline component of nanocrystalline alpha-iron. A two-dimensional computational block is used to simulate the consolidation process. It is found that dislocations are generated in the crystallites during consolidation when the grain size is large enough. The critical value of the grain size for dislocation generation appears to be about 9 nm. This result agrees with experiment qualitatively. AN dislocations that are preset in the original grains glide out during consolidation. It shows that dislocations in the crystallites we generated in consolidation process, but not in the original grains. Higher consolidation pressure results in more dislocations. Furthermore, new interfaces are found within crystallites. These interfaces might result from the special environment of nanomaterial. (C) 1998 Acta Metallurgica Inc.

Dislocations in the crystallites of nanocrystalline alpha-Fe - A molecular dynamics study

Molecular dynamics simulations are carried out in order to study the atomic structure of crystalline component, of nanocrystalline alpha-Fe when it is consolidated from small grains. A two-dimensional computational block is used to simulate the consolidation process. All the preset dislocations in the original grains glide out of them in the consolidation process, but new dislocations can generate when the grain size is large enough. It shows that dislocations exist in the consolidated material rather than in the original grains. Whether dislocations exist in the crystalline component of the resultant model nana-material depends upon grain size. The critical value of grain size for dislocation generation appears to be about 9 nm. This result agrees with experiments qualitatively.

A study on stratification of concentration in crystal-growth of alpha-liio3 by holographic-interferometry

A new thermoplastic-photoconductor laser holographic recording system has been used for real-time and in situ observation of alpha-LiIO3 crystal growth. The influence of crystallization-driven convection on the concentration stratification in solution has been studied under gravity field. It is found that the stratification is closely related to the seed orientation of alpha-LiIO3 crystal. When the optical axis of crystal seed C is parallel to the gravity vector g, the velocity of the concentration stratification is two times larger than that in the case of C perpendicular-to g. It needs 40 h for the crystalline system of alpha-LiIO3 to reach stable concentration distribution (expressed as tau) at 47.6-degrees-C. The time tau is not sensitive to the seed orientation. Our results provide valuable data for designing the crystal growth experiments ia space.