caa a22 4500 388022248 CHVBK 20180307124927.0 cr unu---uuuuu 161130e199808 xx s 000 0 eng 10.1557/JMR.1998.0292 doi S0884291400045283 pii (NATIONALLICENCE)cambridge-10.1557/JMR.1998.0292 Role of bonding and coordination in the atomic structure and energy of diamond and silicon grain boundaries [Elektronische Daten] The high-temperature equilibrated atomic structures and energies of large-unit-cell grain boundaries (GB's) in diamond and silicon are determined by means of Monte-Carlo simulations using Tersoff's potentials for the two materials. Silicon provides a relatively simple basis for understanding GB structural disorder in a purely sp3 bonded material against which the greater bond stiffness in diamond combined with its ability to change hybridization in a defected environment from sp3 to sp2 can be elucidated. We find that due to the purely sp3-type bonding in Si, even in highly disordered, high-energy GB's at least 80% of the atoms are fourfold coordinated in a rather dense confined amorphous structure. By contrast, in diamond even relatively small bond distortions exact a considerable price in energy that favors a change to sp2-type local bonding; these competing effects translate into considerably more ordered diamond GB's; however, at the price of as many as 80% of the atoms being only threefold coordinated. Structural disorder in the Si GB's is therefore partially replaced by coordination disorder in the diamond GB's. In spite of these large fractions of three-coordinated GB carbon atoms, however, the three-coordinated atoms are rather poorly connected amongst themselves, thus likely preventing any type of graphite-like electrical conduction through the GB's. Copyright © Materials Research Society 1998 Keblinski P. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, and Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany Wolf D. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 Phillpot S. R. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 Gleiter H. Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany Journal of Materials Research Cambridge University Press 13/8(1998-08), 2077-2100 0884-2914 13:8<2077 1998 13 JMR https://doi.org/10.1557/JMR.1998.0292 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1557/JMR.1998.0292 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Keblinski P. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, and Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany NATIONALLICENCE 700 1- Wolf D. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 NATIONALLICENCE 700 1- Phillpot S. R. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 NATIONALLICENCE 700 1- Gleiter H. Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany NATIONALLICENCE 773 0- Journal of Materials Research Cambridge University Press 13/8(1998-08), 2077-2100 0884-2914 13:8<2077 1998 13 JMR CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-cambridge