Biomedical subjects
Publications and source records attributed to MC Payne.
We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.
The theoretical strength of diamond has been calculated for the <100>, <110>, and <111> directions using a first principles approach and is found to be strongly dependent on crystallographic direction. This elastic anisotropy, found at large strains, and particularly the pronounced minimum in cohesion in the <111> direction, is believed to be the reason for the remarkable dominance of the 111 cleavage plane when diamond is fractured. The extra energy required to cleave a crystal on planes other than 111 is discussed with reference to simple surface energy calculations and also the introduction of bond-bending terms.
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