Accession Number : ADA190741
Title : Interface Formation and Precursory Dynamics.
Descriptive Note : Annual rept. 15 Nov 86-15 Nov 87,
Corporate Author : MASSACHUSETTS INST OF TECH CAMBRIDGE RESEARCH LAB OF ELECTRONICS
Personal Author(s) : Poannopoulos, John D
PDF Url : ADA190741
Report Date : 22 Dec 1987
Pagination or Media Count : 12
Abstract : 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.
Descriptors : *GRAIN BOUNDARIES, *SEMICONDUCTORS, BOUNDARIES, COMPUTATIONS, INTERFACES, RELAXATION, REQUIREMENTS, STORAGE, SYMMETRY, GERMANIUM, CHARGE DENSITY, QUENCHING, CRYSTAL STRUCTURE
Subject Categories : Electrical and Electronic Equipment
Distribution Statement : APPROVED FOR PUBLIC RELEASE