By G. Serra
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Sample text
In part (ii), the short-time averages generate two branches of the caloric curve, and the long-time averages an averaged curve of these two branches. In what follows, it is discussed that (i) corresponds to the solid-like phase, (iii) to the liquid-like phase, and (ii) to the coexistence state of the solid-like and liquid-like phases. The internal temperatures at Ef and Em are called, respectively, the freezing and melting temperatures, T f and T m . 2) where r ij = Iri-rj I is the distance between the ith andjth atoms, and ( ...
When the total energy exceeds a critical value, a transition from PBP to (OCT + 1) occurs. At this critical temperature we see an abrupt increase of the fluctuation of the bond length, as also found for the N = 6 and 13 clusters. The state above this critical temperature may be considered to be the liquid-like state. 15a upward, making a bond between the atoms 2 and 5, and cutting the bond between the atoms 6 and 7. Once the (OCT+l) structure is formed, we see that three bonds between the atoms 2 and 6, between the atoms 2 and 5, and between the atoms 5 and 6 are equivalent.
20). 03. It is rather broad and shows scattering of the calculated points on the low-temperature side. 2) are depicted for the same system. 85 .. E .. 90' . . ' . • 08 a .. 35 .. 30 ... 04. : ..... - . : .. 23. (a) The internal energy E (0) and specific heat C (e ) vs. T, (b) mean bondlength L ( 0) and bond-length fluctuations 0 (e) vs . 9 . . . 95 • -1 0 .. 2 0 0 L 0 0 . •. ' . ....... 04 0. 24 . (a) E ( 0) and C (e) vs . T , (b) L ( 0) and <5 (e) VS. Tfor N = 17 [2 . 02) and ending at the temperature where 0 saturates.