Development of Partial-Charge Potential for GaN

Journal Article · Fri Sep 01 00:00:00 EDT 2006 · Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):50-53

DOI:https://doi.org/10.1016/j.nimb.2006.04.082· OSTI ID:891412

Gao, Fei; Devanathan, Ram; Oda, Takuji; Weber, William J

Partial-charged potentials for GaN are systematically developed that describes a wide range of structural properties, where the reference data for fitting the potential parameters are taken from ab initial calculations or experiments. The present potential model provides a good fit to different structural geometries and high pressure phases of GaN. The high-pressure transition from wurtzite to rock-salt structure is correctly described yielding the phase transition pressure of about 55 GPa, and the calculated volume change at the transition is in good agreement with experimental data. The results are compared with those obtained by ab initio simulations.

• 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: 891412
• Report Number(s): PNNL-SA-46767; 8208; KC0201020; TRN: US200621%%779
• Journal Information: Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):50-53, Journal Name: Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):50-53
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
GALLIUM NITRIDES
MORPHOLOGY
MATHEMATICAL MODELS
PHASE TRANSFORMATIONS
Potential Development
Phase Transition
Amorphous Structure
Computer Simulation
GaN.
Environmental Molecular Sciences Laboratory