Interface Formation and Precursory Dynamics.
Annual rept. 15 Nov 86-15 Nov 87,
MASSACHUSETTS INST OF TECH CAMBRIDGE RESEARCH LAB OF ELECTRONICS
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A completely ab initio investigation was made of the structure of a grain boundary in geranium. This was accomplished using a quantum molecular dynamics simulated annealing method. This method allows global minimisation of the boundary energy to be achieved with respect to all electronic and ionic structural degrees of freedom using ab initio local pseudopotentials. The method has significant advantages in computational speed and storage requirements over traditional total energy techniques, especially when systems of low symmetry are involved or in which large relaxations take place.
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