Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

doi:10.1088/1674-1056/25/1/016701

中国物理B ›› 2016, Vol. 25 ›› Issue (1): 16701-016701.doi: 10.1088/1674-1056/25/1/016701

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

Shi-Quan Feng(冯世全), Hua-Ping Zang(臧华平), Yong-Qiang Wang(王永强), Xin-Lu Cheng(程新路), Jin-Sheng Yue(岳金胜)

1. The High Pressure Research Center of Science and Technology, Zhengzhou University of Light Industry, Zhengzhou 450002, China;
2. School of Physics and Engineering, Zhengzhou University, Zhengzhou 450002, China;
3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
4. Luoyang Sunrui Sprcial Equipment CO., LTD, Luoyang 471003, China

收稿日期:2015-07-24 修回日期:2015-09-18 出版日期:2016-01-05 发布日期:2016-01-05
通讯作者: Shi-Quan Feng E-mail:fengsq2013@126.com
基金资助:
Project support by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11547158).

Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

Shi-Quan Feng(冯世全)¹, Hua-Ping Zang(臧华平)², Yong-Qiang Wang(王永强)¹, Xin-Lu Cheng(程新路)³, Jin-Sheng Yue(岳金胜)⁴

1. The High Pressure Research Center of Science and Technology, Zhengzhou University of Light Industry, Zhengzhou 450002, China;
2. School of Physics and Engineering, Zhengzhou University, Zhengzhou 450002, China;
3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
4. Luoyang Sunrui Sprcial Equipment CO., LTD, Luoyang 471003, China

Received:2015-07-24 Revised:2015-09-18 Online:2016-01-05 Published:2016-01-05
Contact: Shi-Quan Feng E-mail:fengsq2013@126.com
Supported by:
Project support by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11547158).

摘要/Abstract

摘要： Using the linear-response method, we investigate the phonon properties of β -cristobalite crystal under electronic excitation effect. We find that the transverse-acoustic phonon frequency becomes imaginary as the electron temperature is increased, which means that the lattice of β -cristobalite becomes unstable under intense laser irradiation. In addition, for the optic phonon mode, the LO(H)-TO(H) splitting disappears when the electronic temperature reaches a certain value, corresponding to the whole transverse-acoustic phonon branches becoming negative. It means that the electronic excitation destroys the macroscopic electric field of β -cristobalite. Based on the calculated phonon band structures, some thermodynamic properties are calculated as a function of temperature at different electronic temperatures. These investigations provide evidence that non-thermal melting takes place during a femtosecond pulse laser interaction with β -cristobalite.

关键词: first principles theory, thermodynamic properties, non-thermal melting, electronic excitation

Abstract: Using the linear-response method, we investigate the phonon properties of β -cristobalite crystal under electronic excitation effect. We find that the transverse-acoustic phonon frequency becomes imaginary as the electron temperature is increased, which means that the lattice of β -cristobalite becomes unstable under intense laser irradiation. In addition, for the optic phonon mode, the LO(H)-TO(H) splitting disappears when the electronic temperature reaches a certain value, corresponding to the whole transverse-acoustic phonon branches becoming negative. It means that the electronic excitation destroys the macroscopic electric field of β -cristobalite. Based on the calculated phonon band structures, some thermodynamic properties are calculated as a function of temperature at different electronic temperatures. These investigations provide evidence that non-thermal melting takes place during a femtosecond pulse laser interaction with β -cristobalite.

Key words: first principles theory, thermodynamic properties, non-thermal melting, electronic excitation

中图分类号: (Thermodynamic properties)

67.25.bd

63.20.dk (First-principles theory) 05.70.Ce (Thermodynamic functions and equations of state)

冯世全, 臧华平, 王永强, 程新路, 岳金胜. Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite[J]. 中国物理B, 2016, 25(1): 16701-016701.

Shi-Quan Feng(冯世全), Hua-Ping Zang(臧华平), Yong-Qiang Wang(王永强), Xin-Lu Cheng(程新路), Jin-Sheng Yue(岳金胜). Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite[J]. Chin. Phys. B, 2016, 25(1): 16701-016701.

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Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

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