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Elastic and other associated properties of C 60

Elastic and other associated properties of C 60 Considering that Coulomb interactions contribute a negligible amount to the cohesive energy in C 60 , which has an fcc structure at room temperature, we used Girifalco potential function in our calculations; C 60 is spherical in nature and rotates rather freely at room temperature. From this potential we evaluated the second-order elastic constants (SOEC's), their pressure derivatives, and the third-order elastic constants (TOEC's). The SOEC's are found to be in good agreement with other literature values reported so far. The pressure derivative of bulk modulus is found to be 3.8 which compares favorably with Duclos values while the theoretical literature value is reported to be high. The pressure derivatives of the SOEC's are found to be high compared with those of glassy, amorphous materials, alloys, and metals. Furthermore, the derivatives are all found to be positive. The TOEC's are all found to be negative resembling those of polymers like polystyrene. We evaluated the thermal Gruneisen's constant from the potential function and the value obtained is in excellent agreement with experiment. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Elastic and other associated properties of C 60

Venkatesh, R; Gopala Rao, R. V
Physical Review B , Volume 55 (1) – Jan 1, 1997
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Publisher
American Physical Society (APS)
Copyright
Copyright © 1997 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.55.15
Publisher site
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Abstract

Considering that Coulomb interactions contribute a negligible amount to the cohesive energy in C 60 , which has an fcc structure at room temperature, we used Girifalco potential function in our calculations; C 60 is spherical in nature and rotates rather freely at room temperature. From this potential we evaluated the second-order elastic constants (SOEC's), their pressure derivatives, and the third-order elastic constants (TOEC's). The SOEC's are found to be in good agreement with other literature values reported so far. The pressure derivative of bulk modulus is found to be 3.8 which compares favorably with Duclos values while the theoretical literature value is reported to be high. The pressure derivatives of the SOEC's are found to be high compared with those of glassy, amorphous materials, alloys, and metals. Furthermore, the derivatives are all found to be positive. The TOEC's are all found to be negative resembling those of polymers like polystyrene. We evaluated the thermal Gruneisen's constant from the potential function and the value obtained is in excellent agreement with experiment.

Journal

Physical Review B – American Physical Society (APS)

Published: Jan 1, 1997

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