Kinetics and thermodynamic behavior of carbon clusters under high pressure and high temperature

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Physical processes that govern the growth kinetics of carbon clusters at high pressure and high temperature are: (a) thermodynamics and structural <i>sp</i>?-to-<i>sp</i>? bonding) changes and (b) cluster diffusion. Our study on item (a) deals with <i>ab initio</i> and semi-empirical quantum mechanical calculations to examine effects of cluster size on the relative stability of graphite and diamond clusters and the energy barrier between the two. We have also made molecular dynamics simulations using the Brenner bond order potential. Kesults show that the melting line of diamond based on the Brenner potential is reasonable and that the liquid structure changes from mostly ... continued below

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Glosli, J N; Ree, F H & Winter, N W May 4, 1998.

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Physical processes that govern the growth kinetics of carbon clusters at high pressure and high temperature are: (a) thermodynamics and structural <i>sp</i>?-to-<i>sp</i>? bonding) changes and (b) cluster diffusion. Our study on item (a) deals with <i>ab initio</i> and semi-empirical quantum mechanical calculations to examine effects of cluster size on the relative stability of graphite and diamond clusters and the energy barrier between the two. We have also made molecular dynamics simulations using the Brenner bond order potential. Kesults show that the melting line of diamond based on the Brenner potential is reasonable and that the liquid structure changes from mostly <i>sp</i>-bonded carbon chains to mostly <i>sp</i>?-bonding over a relatively narrow density interval. Our study on item (b) uses the time-dependent clustor size distribution function obtained from the relevant Smoluchowski equations. The resulting surface contribution to the Gibbs free energy of carbon clusters was implemented in a thermochemical code.

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  • 36th European High Pressure Research Group Meeting on Molecular and Low Dimensional Systems under Pressure, Catalina, Italy, September 7-11, 1998

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  • Other: DE00002650
  • Report No.: UCRL-JC-130674
  • Grant Number: W-7405-Eng-48
  • Office of Scientific & Technical Information Report Number: 2650
  • Archival Resource Key: ark:/67531/metadc671759

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  • May 4, 1998

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  • June 29, 2015, 9:42 p.m.

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  • May 6, 2016, 10:50 p.m.

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Glosli, J N; Ree, F H & Winter, N W. Kinetics and thermodynamic behavior of carbon clusters under high pressure and high temperature, article, May 4, 1998; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc671759/: accessed December 14, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.