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Based on Gauss’ principle of least constraint and Nosé-Hoover thermostat formulation, the numerical algorithms for molecular dynamics simulation are developed to investigate the properties of grain boundary in transition metals Fe and Ni at finite temperature. By the appropriate choice of heat bath parameter, a constant temperature version can be realized. A series of parameters are introduced to describe quantitatively the crystallographic characteristic and the distortion of structure unit. The results indicate the applicability of the calculation mode developed by us and reveal the feature of the atomic structure of grain boundary at finite temperature.
Here we summarize our investigation of the effect of a recently observed phase transformation on ruby's optical transitions. This study involved a first principles calculation of the electronic and structural properties of a chromium impurity in alumina host lattices and a subsequent calculation of the multiple structure using eigenvalues and eigenvectors derived from the first principles calculation. This investigation is relevant to clarify the behavior of the fluorescent optical transitions which are used as pressure sensor in diamond anvil experiments across the structural transformation.
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