Atomistic simulations of the impact of extreme conditions of pressure, shear, and temperature on structures and properties of materials

Abstract

Extreme conditions of pressure, shear, and temp. can dramatically modify the structures and properties of materials. We will give some examples including the exptl. application of large plastic shear on graphite to form hexagonal diamond at extremely low pressures of 0.4 GPa and nanocryst. cubic diamond at the extremely low pressures of 0.7 GPa, which are 50 to 100 times lower than the transformation pressures under hydrostatic compression. We have simulated this with a combination of Quantum mechanics (QM) and ReaxFF reactive force field method the transformation of NNO and NPO triat. mols. into stable three dimensional polymers, which we simulated with QM the transformation of bcc. Li into interstitial electron solids which we simulated with QM and eFF methods.

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