Atomistic modeling of grain boundary fracture in diamond
Book
·
OSTI ID:364082
- North Carolina State Univ., Raleigh, NC (United States)
- Louisiana State Univ., Baton Rouge, LA (United States)
- Lawrence Livermore National Lab., CA (United States)
Molecular dynamics simulations using a bond-order potential were carried out to investigate the behavior under load of several {l_angle}001{r_angle} and {l_angle}011{r_angle} symmetrical tilt grain boundaries in diamond. Cohesive energies, work for fracture, maximum stresses and strains as functions of the type of grain boundary were evaluated. It was found that special short-periodic GBs possess higher strength and resistance to a crack propagation than GBs in the nearby misorientation range. Crack behavior in polycrystalline diamond samples under an applied load was also simulated, and found to be predominantly transgranular.
- Sponsoring Organization:
- Office of Naval Research, Washington, DC (United States); USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 364082
- Report Number(s):
- CONF-981104--
- Country of Publication:
- United States
- Language:
- English
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