Atomistic modeling of grain boundary fracture in diamond

Book · Sun Aug 01 00:00:00 EDT 1999

OSTI ID:364082

Shenderova, O A; Brenner, D W ^[1]; Omeltchenko, A; Su, X ^[2]; Yang, L ^[3]

---

1. North Carolina State Univ., Raleigh, NC (United States)
2. Louisiana State Univ., Baton Rouge, LA (United States)
3. 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-; TRN: IM9934%%107
• Resource Relation: Conference: Fall meeting of the Materials Research Society, Boston, MA (United States), 30 Nov - 4 Dec 1998; Other Information: PBD: 1999; Related Information: Is Part Of Fracture and ductile vs. brittle behavior -- Theory, modeling and experiment; Beltz, G.E. [ed.] [Univ. of California, Santa Barbara, CA (United States)]; Selinger, R.L.B. [ed.] [Catholic Univ., Washington, DC (United States)]; Kim, K.S. [ed.] [Brown Univ., Providence, RI (United States)]; Marder, M.P. [ed.] [Univ. of Texas, Austin, TX (United States)]; PB: 345 p.; Materials Research Society symposium proceedings, Volume 539
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
MOLECULAR DYNAMICS METHOD
GRAIN BOUNDARIES
DIAMONDS
CRACK PROPAGATION
FRACTURE MECHANICS
THEORETICAL DATA
FRACTURE PROPERTIES