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Calculation of the elastic constants and the lattice energy of the polyethylene crystal

 

作者: Akira Odajima,   Takashi Maeda,  

 

期刊: Journal of Polymer Science Part C: Polymer Symposia  (WILEY Available online 1967)
卷期: Volume 15, issue 1  

页码: 55-74

 

ISSN:0449-2994

 

年代: 1967

 

DOI:10.1002/polc.5070150106

 

出版商: Wiley Subscription Services, Inc., A Wiley Company

 

数据来源: WILEY

 

摘要:

AbstractTo calculate the elastic constants, (Cij), of the polyethylene (PE), Born's dynamical theory of long wave method has been used for a model of interatomic interactions representing inter‐ and intramolecular force fields. Among various types of interaction potentials between nonbonded atoms, two sets of H‐H, C‐H, and C‐C interaction potentials have been adopted which give the best results in reasonable agreement with the data of the lattice parameters and the angle between plane of the zigzag chain and crystallographic axis in the PE lattice. It has been also verified that the lattice energy of PE can be calculated successfully by using the present, potentials. In order to calculate the elastic constant, H‐H and C‐H interactions with close distances have been taken into account for the intermolocular force fields. On the other hand the Urey‐Bradley force field has been used for intramolecular interactions. An expression is obtained which relates Horn's force constants to the macroscopic elastic constants in the orthorhombic system. The calculation has been also made on Cijin a rigid model of molecular chain, but it is found that the increments of elastic constants due to the rigid model are at most a few per cent. The elastic moduli along the a, b, and r, axes and also the normal of the (110) plane have been derived from Cijand compared with values experimentally determined by x‐ray diffractometry. Furthermore, the space averages for compressional, shear, and Young's moduli of PE polycrystals oriented in all directions, and the T3low‐temperature dependence of heat capac

 

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