Berlin 2005 – scientific programme
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HL: Halbleiterphysik
HL 43: GaN: Pr
äparation und Charakterisierung II
HL 43.5: Talk
Monday, March 7, 2005, 16:00–16:15, TU P164
MD-simulations of high pressure synthesis of single crystalline GaN — •Karsten Albe und Paul Erhart — TU Darmstadt, Insitut für Materialwissenschaft, Petersenstr. 23, D-64287 Darmstadt
Bulk synthesis of gallium nitride from nitrogen and liquid gallium at high-pressures is a promising way to produce defect free crystallites that can be used as seeds for MBE growth. We have performed atomic scale molecular-dynamics simulations in order to study the basic mechanisms of solid phase formation using a newly develeped bond-order potential that realistically describes the nitrogen gas phase, pure gallium as well as various solid structures of GaN. By varying the gas pressure we investigate the process of nitrogen saturation of the gallium melt and the corresponding conditions for GaN crystallization. Moreover, we elucidate the basic mechanisms for dissociation of N2 dimers at the liquid-gas interface.