Research output: Contribution to journal › Article › peer-review
High-pressure phases of sulfur : Topological analysis and crystal structure prediction. / Gavryushkin, Pavel N.; Litasov, Konstantin D.; Dobrosmislov, Sergey S. et al.
In: Physica Status Solidi (B) Basic Research, Vol. 254, No. 7, 1600857, 01.07.2017.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - High-pressure phases of sulfur
T2 - Topological analysis and crystal structure prediction
AU - Gavryushkin, Pavel N.
AU - Litasov, Konstantin D.
AU - Dobrosmislov, Sergey S.
AU - Popov, Zakhar I.
PY - 2017/7/1
Y1 - 2017/7/1
N2 - We apply density functional theory (DFT) and evolutionary structure prediction algorithms to study the high-pressure behavior of sulfur above 100 GPa. Based on DFT calculations, we determined the energetic relations between experimentally observed S-III, S-V, and β-Po structures. S-V is found to be unstable and transforms to S-III under optimization. The second order character of transformation from S-III to β-Po is theoretically justified and calculations yield a pressure of about 250 GPa. β-Po structure is not stable in trigonal symmetry below 250 GPa and spontaneously transforms into a monoclinic structure identical to S-III. The calculations yield pressures of 333 and 460 GPa for the transitions from β-Po to simple cubic (sc) and from simple cubic to body centered cubic (bcc) structures of sulfur, respectively.
AB - We apply density functional theory (DFT) and evolutionary structure prediction algorithms to study the high-pressure behavior of sulfur above 100 GPa. Based on DFT calculations, we determined the energetic relations between experimentally observed S-III, S-V, and β-Po structures. S-V is found to be unstable and transforms to S-III under optimization. The second order character of transformation from S-III to β-Po is theoretically justified and calculations yield a pressure of about 250 GPa. β-Po structure is not stable in trigonal symmetry below 250 GPa and spontaneously transforms into a monoclinic structure identical to S-III. The calculations yield pressures of 333 and 460 GPa for the transitions from β-Po to simple cubic (sc) and from simple cubic to body centered cubic (bcc) structures of sulfur, respectively.
KW - crystal structure
KW - density functional theory
KW - high pressure
KW - phases
KW - sulfur
KW - AUGMENTED-WAVE METHOD
KW - PHYSICAL-PROPERTIES
KW - USPEX
KW - X-RAY-DIFFRACTION
KW - SUPERCONDUCTING PROPERTIES
KW - GPA
KW - POLONIUM
UR - http://www.scopus.com/inward/record.url?scp=85017634913&partnerID=8YFLogxK
U2 - 10.1002/pssb.201600857
DO - 10.1002/pssb.201600857
M3 - Article
AN - SCOPUS:85017634913
VL - 254
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
SN - 0370-1972
IS - 7
M1 - 1600857
ER -
ID: 10263430