Laifei Cheng

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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 evolution of the thermal conductivities of the unidirectional, 2D woven and 3D braided composites during the CVI (chemical vapor infiltration) process have been numerically studied by the finite element method. The results show that the dual-scale pores play an important role in the thermal conduction of the CVI-densified composites. According to our(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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