Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite
The vibrational density of states (VDOS) of solids in the low-energy regime controls the thermal and transport properties of materials, such as heat capacity, heat conduction, free energy and entropy. In α-Cristobalite, the low-frequency part of vibration density of states (VDOS) has many common fea...
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2021-01-01
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| Online Access: | https://www.mdpi.com/1996-1944/14/3/617 |
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| author | Yongda Huang Jian Zhou Guanjie Wang Zhimei Sun |
| author_facet | Yongda Huang Jian Zhou Guanjie Wang Zhimei Sun |
| author_sort | Yongda Huang |
| collection | DOAJ |
| description | The vibrational density of states (VDOS) of solids in the low-energy regime controls the thermal and transport properties of materials, such as heat capacity, heat conduction, free energy and entropy. In α-Cristobalite, the low-frequency part of vibration density of states (VDOS) has many common features with the Boson peak in silica glass of matched densities. Recent theoretical work reported that anharmonic phonon–phonon interactions were critical for the low-frequency part of VDOS in α-Cristobalite. Therefore, it is urgent to identify the role of different anharmonic interactions from first principles. In this paper, we focus on the main peak of the low-frequency part of VDOS in α-Cristobalite. Calculated by our own developed codes and first principles, we find that the quartic anharmonic interaction can increase the frequency of the peak, while the cubic anharmonic can reduce the frequency and change the shape of the peak. Meanwhile, the anharmonic interactions are critical for the temperature effect. Therefore, we calculated the temperature-dependent property of the peak. We find that the frequency of the peak is directly proportional to the temperature. The atomic displacement patterns of different temperatures also confirm the above conclusion. All our calculations converged well. Moreover, our basic results agree well with other published results. Finally, we highlight that our codes offer a general and reliable way to calculate the VDOS with temperature. |
| first_indexed | 2024-03-09T03:18:46Z |
| format | Article |
| id | doaj.art-447cd050a15f40dd90f6e43e5118ddc1 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T03:18:46Z |
| publishDate | 2021-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-447cd050a15f40dd90f6e43e5118ddc12023-12-03T15:12:52ZengMDPI AGMaterials1996-19442021-01-0114361710.3390/ma14030617Role of Anharmonic Interactions for Vibration Density of States in α-CristobaliteYongda Huang0Jian Zhou1Guanjie Wang2Zhimei Sun3School of Materials Science and Engineering, Beihang University, Beijing 100191, ChinaSchool of Materials Science and Engineering, Beihang University, Beijing 100191, ChinaSchool of Materials Science and Engineering, Beihang University, Beijing 100191, ChinaSchool of Materials Science and Engineering, Beihang University, Beijing 100191, ChinaThe vibrational density of states (VDOS) of solids in the low-energy regime controls the thermal and transport properties of materials, such as heat capacity, heat conduction, free energy and entropy. In α-Cristobalite, the low-frequency part of vibration density of states (VDOS) has many common features with the Boson peak in silica glass of matched densities. Recent theoretical work reported that anharmonic phonon–phonon interactions were critical for the low-frequency part of VDOS in α-Cristobalite. Therefore, it is urgent to identify the role of different anharmonic interactions from first principles. In this paper, we focus on the main peak of the low-frequency part of VDOS in α-Cristobalite. Calculated by our own developed codes and first principles, we find that the quartic anharmonic interaction can increase the frequency of the peak, while the cubic anharmonic can reduce the frequency and change the shape of the peak. Meanwhile, the anharmonic interactions are critical for the temperature effect. Therefore, we calculated the temperature-dependent property of the peak. We find that the frequency of the peak is directly proportional to the temperature. The atomic displacement patterns of different temperatures also confirm the above conclusion. All our calculations converged well. Moreover, our basic results agree well with other published results. Finally, we highlight that our codes offer a general and reliable way to calculate the VDOS with temperature.https://www.mdpi.com/1996-1944/14/3/617phonontemperature-dependent behaviorvibration density of statesanharmonic interactions |
| spellingShingle | Yongda Huang Jian Zhou Guanjie Wang Zhimei Sun Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite Materials phonon temperature-dependent behavior vibration density of states anharmonic interactions |
| title | Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite |
| title_full | Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite |
| title_fullStr | Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite |
| title_full_unstemmed | Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite |
| title_short | Role of Anharmonic Interactions for Vibration Density of States in α-Cristobalite |
| title_sort | role of anharmonic interactions for vibration density of states in α cristobalite |
| topic | phonon temperature-dependent behavior vibration density of states anharmonic interactions |
| url | https://www.mdpi.com/1996-1944/14/3/617 |
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