Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials
The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Shi, Liping [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2021transfer abstract |
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| Übergeordnetes Werk: |
Enthalten in: Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration - Wiens, Justin P. ELSEVIER, 2019, advancing the science and technology of diamond, diamond-like carbon, silicon carbides and Group 3 nitride materials, Amsterdam [u.a.] |
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| Übergeordnetes Werk: |
volume:120 ; year:2021 ; pages:0 |
| Links: |
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| DOI / URN: |
10.1016/j.diamond.2021.108618 |
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| 520 | |a The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. | ||
| 520 | |a The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. | ||
| 700 | 1 | |a Ma, Xiaoliang |4 oth | |
| 700 | 1 | |a Zhong, Yesheng |4 oth | |
| 700 | 1 | |a Li, Mingwei |4 oth | |
| 700 | 1 | |a Yin, Weilong |4 oth | |
| 700 | 1 | |a Yang, Lin |4 oth | |
| 700 | 1 | |a He, Xiaodong |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier Science |a Wiens, Justin P. ELSEVIER |t Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration |d 2019 |d advancing the science and technology of diamond, diamond-like carbon, silicon carbides and Group 3 nitride materials |g Amsterdam [u.a.] |w (DE-627)ELV002660938 |
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10.1016/j.diamond.2021.108618 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001610.pica (DE-627)ELV056219180 (ELSEVIER)S0925-9635(21)00381-2 DE-627 ger DE-627 rakwb eng 540 VZ 35.10 bkl Shi, Liping verfasserin aut Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. Ma, Xiaoliang oth Zhong, Yesheng oth Li, Mingwei oth Yin, Weilong oth Yang, Lin oth He, Xiaodong oth Enthalten in Elsevier Science Wiens, Justin P. ELSEVIER Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration 2019 advancing the science and technology of diamond, diamond-like carbon, silicon carbides and Group 3 nitride materials Amsterdam [u.a.] (DE-627)ELV002660938 volume:120 year:2021 pages:0 https://doi.org/10.1016/j.diamond.2021.108618 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.10 Physikalische Chemie: Allgemeines VZ AR 120 2021 0 |
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10.1016/j.diamond.2021.108618 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001610.pica (DE-627)ELV056219180 (ELSEVIER)S0925-9635(21)00381-2 DE-627 ger DE-627 rakwb eng 540 VZ 35.10 bkl Shi, Liping verfasserin aut Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. Ma, Xiaoliang oth Zhong, Yesheng oth Li, Mingwei oth Yin, Weilong oth Yang, Lin oth He, Xiaodong oth Enthalten in Elsevier Science Wiens, Justin P. ELSEVIER Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration 2019 advancing the science and technology of diamond, diamond-like carbon, silicon carbides and Group 3 nitride materials Amsterdam [u.a.] (DE-627)ELV002660938 volume:120 year:2021 pages:0 https://doi.org/10.1016/j.diamond.2021.108618 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.10 Physikalische Chemie: Allgemeines VZ AR 120 2021 0 |
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10.1016/j.diamond.2021.108618 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001610.pica (DE-627)ELV056219180 (ELSEVIER)S0925-9635(21)00381-2 DE-627 ger DE-627 rakwb eng 540 VZ 35.10 bkl Shi, Liping verfasserin aut Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. Ma, Xiaoliang oth Zhong, Yesheng oth Li, Mingwei oth Yin, Weilong oth Yang, Lin oth He, Xiaodong oth Enthalten in Elsevier Science Wiens, Justin P. ELSEVIER Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration 2019 advancing the science and technology of diamond, diamond-like carbon, silicon carbides and Group 3 nitride materials Amsterdam [u.a.] (DE-627)ELV002660938 volume:120 year:2021 pages:0 https://doi.org/10.1016/j.diamond.2021.108618 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.10 Physikalische Chemie: Allgemeines VZ AR 120 2021 0 |
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10.1016/j.diamond.2021.108618 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001610.pica (DE-627)ELV056219180 (ELSEVIER)S0925-9635(21)00381-2 DE-627 ger DE-627 rakwb eng 540 VZ 35.10 bkl Shi, Liping verfasserin aut Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. Ma, Xiaoliang oth Zhong, Yesheng oth Li, Mingwei oth Yin, Weilong oth Yang, Lin oth He, Xiaodong oth Enthalten in Elsevier Science Wiens, Justin P. ELSEVIER Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration 2019 advancing the science and technology of diamond, diamond-like carbon, silicon carbides and Group 3 nitride materials Amsterdam [u.a.] (DE-627)ELV002660938 volume:120 year:2021 pages:0 https://doi.org/10.1016/j.diamond.2021.108618 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.10 Physikalische Chemie: Allgemeines VZ AR 120 2021 0 |
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10.1016/j.diamond.2021.108618 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001610.pica (DE-627)ELV056219180 (ELSEVIER)S0925-9635(21)00381-2 DE-627 ger DE-627 rakwb eng 540 VZ 35.10 bkl Shi, Liping verfasserin aut Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. Ma, Xiaoliang oth Zhong, Yesheng oth Li, Mingwei oth Yin, Weilong oth Yang, Lin oth He, Xiaodong oth Enthalten in Elsevier Science Wiens, Justin P. ELSEVIER Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration 2019 advancing the science and technology of diamond, diamond-like carbon, silicon carbides and Group 3 nitride materials Amsterdam [u.a.] (DE-627)ELV002660938 volume:120 year:2021 pages:0 https://doi.org/10.1016/j.diamond.2021.108618 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.10 Physikalische Chemie: Allgemeines VZ AR 120 2021 0 |
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Enthalten in Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration Amsterdam [u.a.] volume:120 year:2021 pages:0 |
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However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. 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phonon thermal transport in diamond and lonsdaleite: a comparative study of empirical potentials |
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Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials |
| abstract |
The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. |
| abstractGer |
The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. |
| abstract_unstemmed |
The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. In this paper, a comparative study of four common carbon empirical potentials - Tersoff, Airebo, 2nd-rebo, and COMPASS - is performed to simulate the phonon thermal transport of diamond and lonsdaleite. The results show that the Tersoff potential, together with Airebo and 2nd-rebo potentials, is not suitable for describing the phonon transport mechanism in different diamond polytypes, both for harmonic phonon dispersion and anharmonic phonon scattering caused by stacking disorders. COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond. |
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Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials |
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Ma, Xiaoliang Zhong, Yesheng Li, Mingwei Yin, Weilong Yang, Lin He, Xiaodong |
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COMPASS potential gives a good fit for the acoustic phonon branches in all directions of diamond and accurately describes the band gaps between acoustic and optical branches, and is capable of representing the lattice dynamics and phonon thermal transport in diamond and lonsdaleite. The COMPASS potential is suitable for simulating the phonon thermal transport properties in diamond and lonsdaleite, and thus it is suitable for simulating the stacking disorder effect on the phonon thermal transport in diamond.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">The stacking sequence significantly affects the thermal conductivity of diamond. However, the inaccuracy of some widely used empirical potentials to calculate the anharmonic phonon transport in diamond, hinders the use of molecular dynamics simulations from revealing the detailed mechanism of phonon transport in diamond and other related materials with different stacking sequences. 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