Mechanical properties of the interface structure of nanodiamond composite films: First-principles studies
Mechanical properties of the interface structure of nanodiamond composite films: First-principles studies
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纳米金刚石复合膜界面结构的机械性能：第一性原理研究
DOI：
10.1016/j.apsusc.2015.11.246
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发表时间：
2016-02
影响因子：
6.7
通讯作者：
Li Suozhi
中科院分区：
文献类型：
--
作者：
Zhang Suhui;Liu Xuejie;Jiang Yongjun;Ren Yuan;Li Suozhi
采用第一性原理计算方法研究了纳米金刚石复合薄膜界面结构的弹性性质。薄膜中的纳米金刚石颗粒被单层异质界面所包围。界面相包括B、Si、P和Ge。用第一性原理计算了界面结构的弹性常数、体积模量、剪切模量和杨氏模量。金刚石（0 0 1）界面的弹性常数大于（1 1 1）界面的弹性常数。对于B、Si、P和Ge界面结构，随着平均原子间距的增加，平均杨氏模量减小，其顺序为E <$B> E <$Si> E <$P> E <$Ge，相应值为927.05、843.841、840.152和819.805 GPa。根据所得的力学参数，讨论了界面结构的塑性和延展性以及各向异性值（A和AU）。结果表明，P界面结构在纵向受力时表现为韧性，而其它界面结构均为脆性。然后，可视化的杨氏模量的方向依赖性也被提出。这反映了一个有趣的结果。对于B、Si和Ge界面结构，它们是各向同性还是各向异性取决于晶体结构，而对于P界面结构，它取决于施加的应变的方向。
The elastic properties of the interface structure of nanodiamond composite films are investigated using first-principles calculations. The nanodiamond grains in the films are surrounded by a monolayer heterogeneous interface. The interface phase comprises B, Si, P, and Ge. The elastic constants, bulk, shear and Young's modulus of the interface structures are all obtained with first principle calculations. Calculated elastic constants of the diamond (0 0 1) interface are larger than those of the (1 1 1) interface. For the B, Si, P, and Ge interface structures, as the average atomic distance increases, the average Young's modulus decrease, which follows the sequence E¯ B> E¯ Si> E¯ P> E¯ Ge, with corresponding values of 927.05, 843.841, 840.152, and 819.805 GPa. The ductility and plasticity, as well as the anisotropy values (A and A U) of the interface structures were discussed based on the obtained mechanical parameters. The results show that P interface structures demonstrate ductile property when stressed longitudinally, whereas the other interface structures are all brittle. Then the visualization of the directional dependence of the Young's modulus are also presented. These reflected an interesting results. For the B, Si, and Ge interface structures, whether they show isotropy or anisotropy depends on the crystal structure, while it depends on the direction of the applied strain for the P interface structures.
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DOI：
10.1063/1.4754548
发表时间：
2012-05
期刊：
arXiv: Materials Science
影响因子：
--
作者：
M. Valdez;K. Umemoto;R. Wentzcovitch
通讯作者：
M. Valdez;K. Umemoto;R. Wentzcovitch
影响因子：
3.2
作者：
Catledge, SA;Borham, J;Lemons, JE
通讯作者：
Lemons, JE
影响因子：
3.6
作者：
A. Cazzani;M. Rovati
通讯作者：
A. Cazzani;M. Rovati
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.3866/pku.whxb20110730
发表时间：
2011-06
期刊：
physica status solidi (b)
影响因子：
--
作者：
丁迎春;肖冰
通讯作者：
丁迎春;肖冰