Young modulus of crystalline polyethylene from ab initio molecular dynamics

被引：45

作者：

Hageman, JCL ^{[1
]}

Meier, RJ ^{[1
]}

Heinemann, M ^{[1
]}

deGroot, RA ^{[1
]}

机构：

[1] DSM RES BV, NL-6160 MD GELEEN, NETHERLANDS

来源：

MACROMOLECULES | 1997年 / 30卷 / 19期

关键词：

D O I：

10.1021/ma9703721

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 [高分子化学与物理]; 080501 [材料物理与化学]; 081704 [应用化学];

摘要：

The Young modulus for crystalline polyethylene is calculated using ab initio molecular dynamics based on density functional theory in the local density approximation (DFT-LDA). This modulus, which can be seen as the ultimate value for the Young modulus of polyethylene fibers, is found to be 334 GPa. For the first time the modulus is evaluated ab initio (no bias from experimental data) with demonstrated basis set convergence.

引用

页码：5953 / 5957

页数：5

共 26 条

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[2]

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