MOLECULAR DYNAMICS SIMULATION OF SHOCK-INDUCED PHASE TRANSITION IN GERMANIUM

JMD Lane and AP Thompson, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 1157-1160 (2009).

Results from shock-wave loading of germanium are presented. Germanium is known to transition from ambient cubic diamond (cd) phase to the high- pressure body-centered tetragonal (bet) or beta-tin phase at pressures between 10 and 12 GPa. Large-scale molecular dynamics (MD) simulations were used to study the phase transition in single-crystal germanium under uniaxial compression along the < 001 > and < 111 > orientations. We observed that the transition from the cd phase to the bet phase nucleates through shear banding and advances to relieve uniaxial strain. The macroscopic properties are compared with experimental results for the Modified Embedded Atom Method (MEAM) and Tersoff potentials.

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