期刊
PHYSICAL REVIEW LETTERS
卷 108, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.108.045704
关键词
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资金
- EPSRC (UK)
- UCL Legion High Performance Computing Facility and associated support services
- Engineering and Physical Sciences Research Council [EP/G007489/2, EP/J017639/1, EP/F032773/1] Funding Source: researchfish
- EPSRC [EP/G007489/2, EP/J017639/1, EP/F032773/1] Funding Source: UKRI
Phases of carbon are studied up to pressures of 1 petapascal (PPa) using first-principles density-functional-theory methods and a structure searching algorithm. Our extensive search over the potential energy surface supports the sequence of transitions diamond -> BC8 -> simple cubic under increasing pressure found in previous theoretical studies. At higher pressures we predict a soft-phonon driven transition to a simple hexagonal structure at 6.4 terapascals (TPa), and further transitions to the face centered cubic electride structure at 21 TPa, a double hexagonal close packed structure at 270 TPa, and the body centered cubic structure at 650 TPa.
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