Ethane and methane at high pressures: structure and stability

Elissaios Stavrou; Alexander Aleksandrowicz Maryewski; Sergey Lobanov; Artem R. Oganov; Zuzana Konopkova; Vitali B. Prakapenka; Alexander F. Goncharov

doi:10.1063/5.0067828

Ethane and methane at high pressures: structure and stability

Elissaios Stavrou^*, Alexander Aleksandrowicz Maryewski, Sergey Lobanov, Artem R. Oganov, Zuzana Konopkova, Vitali B. Prakapenka, Alexander F. Goncharov

^*Corresponding author for this work

Materials Science and Engineering

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Abstract

We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). We have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.

Original language	English
Journal	Journal of Chemical Physics
DOIs	https://doi.org/10.1063/5.0067828
State	E-pub ahead of print - 11 Nov 2021

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title = "Ethane and methane at high pressures: structure and stability",

abstract = "We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). We have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.",

author = "Elissaios Stavrou and Maryewski, {Alexander Aleksandrowicz} and Sergey Lobanov and Oganov, {Artem R.} and Zuzana Konopkova and Prakapenka, {Vitali B.} and Goncharov, {Alexander F.}",

year = "2021",

month = nov,

day = "11",

doi = "10.1063/5.0067828",

language = "英语",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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T1 - Ethane and methane at high pressures: structure and stability

AU - Stavrou, Elissaios

AU - Maryewski, Alexander Aleksandrowicz

AU - Lobanov, Sergey

AU - Oganov, Artem R.

AU - Konopkova, Zuzana

AU - Prakapenka, Vitali B.

AU - Goncharov, Alexander F.

PY - 2021/11/11

Y1 - 2021/11/11

N2 - We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). We have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.

AB - We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). We have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.

U2 - 10.1063/5.0067828

DO - 10.1063/5.0067828

M3 - 文章

C2 - 34773959

SN - 0021-9606

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

Ethane and methane at high pressures: structure and stability

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