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High-k dielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy storage density) that includes the dielectric constant, bandgap, and intrinsic breakdown field. This model, used as a(More)
We have performed a search for stable compounds in the hafnium-carbon (Hf-C) system at ambient pressure using a variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition to the well-known HfC, we predicted two additional thermodynamically stable compounds Hf 3 C 2 and Hf 6 C 5. The structure of Hf 6 C 5 with space(More)
The reaction rate of propene pyrolysis was investigated based on the elementary reactions proposed in Qu et al., J Comput Chem 2009, 31, 1421. The overall reaction rate was developed with the steady-state approximation and the rate constants of the elementary reactions were determined with the variational transition state theory. For the elementary reaction(More)
The gas-phase reaction pathways in preparing pyrolytic carbon with propene pyrolysis have been investigated in detail with a total number of 110 transition states and 50 intermediates. The structure of the species was determined with density functional theory at B3PW91/6-311G(d,p) level. The transition states and their linked intermediates were confirmed(More)
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