2005/08/26 by Linyan Li, L. Y. Li, W. Yu +3 · 28 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Analytical Chemistry (journal) #Boron and Carbon Nanomaterials Research #Carbide #High pressure #High-pressure geophysics and materials #Metallurgical and Alloy Processes #Phase (matter) #Platinum #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0953-8984/17/38/002
published in Journal of Physics Condensed Matter 17(38), 5965-5970 (IOP Publishing) · A revised version
arxiv created 2005/08/26 · openalex publication_date 2005/09/09 · arxiv updated 2016/08/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
The first-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that platinum carbide has a zinc-blende ground-state phase at zero pressure and that the rock-salt structure is a high-pressure phase. The theoretical transition pressure from zinc-blende to rock-salt structure is determined to be 52 GPa. Furthermore, our calculation shows the possibility that the PtC experimentally synthesized under high pressure conditions might undergo a transition from rock-salt to zinc-blende structure after a pressure quench to ambient conditions.