So we want to compute the energy of the structure as

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Unformatted text preview: ⎣ ⎦ . contracts along ⎡100 ⎤ and ⎡010 ⎤ , maintaining tetragonal symmetry throughout. We want ⎣ ⎦ ⎣ ⎦ to compute the change in cohesive energy along this path, and to determine if the BCC phase is stable, and whether or not there is an energy barrier for transforming between the two phases. So we want to compute the energy of the structure as it is stretched along the ⎡001⎤ direction. ⎣ ⎦ (1) (25 points)...
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This homework help was uploaded on 02/17/2014 for the course PHYSICS 214 taught by Professor A during the Spring '10 term at University of Illinois, Urbana Champaign.

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