Atomistic Simulations of the Size, Orientation and Temperature Dependence of Tensile Behavior in GaN Nanowires
Molecular dynamics simulations with Stillinger-Weber potentials were used to study the response of wurtzite-type single crystalline GaN nanowires to a tensile strain along the axial direction. Nanowires with axial orientations along the [0001], [1 00] and [11 0] crystallographic directions, which correspond to experimentally synthesized nanowires, were studied. The results reveal that the nanowires with different axial orientations show distinctly different deformation behavior under loading. The brittle to ductile transition (BDT) was observed in the nanowires oriented along the [0001] direction and the BDT temperatures lie in the temperature range between 1500 and 1800 K. The nanowires oriented along the [11 0] direction exhibit slip in the {01 0} planes; whereas the nanowires oriented along the [1 00] direction fracture in a cleavage manner under tensile loading. It should be emphasized that multiple yield stresses were observed during different stages in the [11 0]-oriented nanowires. In general, Young's modulus of the GaN nanowires decreases with decreasing diameter of the nanowires.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 917580
- Report Number(s):
- PNNL-SA-55985; 8208; KC0201020; TRN: US200817%%629
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, 76(4):Art. No. 045310, Vol. 76, Issue 4
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
77 NANOSCIENCE AND NANOTECHNOLOGY
QUANTUM WIRES
MOLECULAR DYNAMICS METHOD
TENSILE PROPERTIES
ORIENTATION
STRESSES
TEMPERATURE DEPENDENCE
GALLIUM NITRIDES
BRITTLE-DUCTILE TRANSITIONS
SLIP
YIELD STRENGTH
YOUNG MODULUS
Computer simulation
tensile behavior
GaN nanowires
Environmental Molecular Sciences Laboratory