Multiscale modeling of polycrystalline diamond

被引：0

作者：

Shenderova, OA ^{[1
]}

Brenner, DW ^{[1
]}

Omeltchenko, A ^{[1
]}

Su, X ^{[1
]}

Yang, LH ^{[1
]}

Nazarov, A ^{[1
]}

机构：

[1] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA

来源：

1999 INTERNATIONAL CONFERENCE ON MODELING AND SIMULATION OF MICROSYSTEMS | 1999年

关键词：

diamond; grain boundaries; fracture properties; electronic properties; simulation;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Two modeling techniques used to characterize fracture behavior of polycrystalline diamond films are discussed. The first technique is a multiscale modeling, method in which atomic level calculations on selected structures are combined with an analytic mesoscale model to obtain cleavage energies for symmetric <001> tilt grain boundaries (GBs) over the entire misorientation range. The second technique is large-scale atomistic simulation of the dynamics of failure in notched polycrystalline diamond samples under an applied load. Electronic characteristics of selected <001> symmetrical tilt GBs calculated with a semiempirical tight-binding Hamiltonian are also presented, and the possible role of graphitic defects on field emission from polycrystalline diamond is briefly discussed.

引用

页码：61 / 64

页数：4

共 15 条

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