Thermal expansion tensors, Gruneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations

Ding Yingchun; Xiao Bing

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Thermal expansion tensors, Gruneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations

机译：从第一个原则计算中，热膨胀张力，Gruneisen参数和批量MT2（M = W和MO; T = S和SE）的散装速度

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摘要

We calculated the phonon spectra of several 2H-MT2 structures using the density functional perturbation theory (DFPT). The symmetry properties of phonon modes are analyzed. The mode-Gruneisen parameters and phonon velocities are calculated using phonon spectra. All the investigated structures show very large phase velocities (>10 000 m s(-1)) and small group velocities (<600 m s(-1)). The macroscopic Gruneisen parameter of the [001] direction is larger than that of the [010] direction for 2H-MT2 phases. The volumetric and linear thermal expansion coefficients are evaluated using the quasi-harmonic approximation (QHA) between 0 K and 1100 K. The negative thermal expansion coefficients are discovered in the 2H-WS2 structure. Our results show that the properties in the [001] direction are very different to the [010] direction, because of the significant difference in the chemical bonding in the two crystallographic directions for these layered materials.

机译：我们使用密度函数扰动理论（DFPT）计算了几种2H-MT2结构的声光谱。分析了声子模式的对称性。使用声谱谱来计算模式 - 格雷语参数和声子速度。所有研究的结构都显示出非常大的相速度（> 10 000 m s（-1））和小的群速度（<600 m s（-1））。 [001]方向的宏观Gruneisen参数大于2H-MT2相位的[010]方向的参数。使用0 k和1100k之间的准谐波近似（QHA）评估体积和线性热膨胀系数。在2H-WS2结构中发现负热膨胀系数。我们的结果表明，[001]方向上的性质与[010]方向非常不同，因为这些层状材料的两个结晶方向中的化学键合的显着差异。

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《RSC Advances》 |2015年第24期|共10页
作者
Ding Yingchun; Xiao Bing;
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Chengdu Univ Informat Technol Coll Optoelect Technol Chengdu 610225 Peoples R China;

UCL Dept Earth Sci London WC1E 6BT England;

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正文语种 eng
中图分类化学;
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1. Thermal expansion tensors, Gruneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations [J] . Ding Yingchun, Xiao Bing RSC Advances . 2015,第24期

机译：从第一个原则计算中，热膨胀张力，Gruneisen参数和批量MT2（M = W和MO; T = S和SE）的散装速度
2. Heat Capacity, Thermal Expansion Coefficient, and Gruneisen Parameter of CH4, CO2, and C2H6 Hydrates and Ice I-h via Density Functional Theory and Phonon Calculations [J] . Mathews Samuel L., Servio Phillip D., Rey Alejandro D. Crystal growth & design . 2020,第9期

机译：CH4，CO2和C2H6水合物和冰I-H的热容量，热膨胀系数和Gruneisen参数通过密度泛函理论和声子计算
3. First-Principles Mode Gruneisen Parameters and Negative Thermal Expansion in α-ZrW_2O_8 [J] . V. Gava, A. L. Martinotto, C. A. Perottoni Physical review letters . 2012,第19期

机译：α-ZrW_2O_8中的第一性原理格鲁内森参数和负热膨胀
4. Thermal expansion and gruneisen parameters of quasicrystals [C] . K.Edagawa, K.Kajiyama, S.Takeuchi, Symposium on quasicrystals . 1999

机译：拟rdrystals的热膨胀和Gruneisen参数
5. A Theoretical Study of Bulk and Surface Diffusion Processes for Semiconductor Materials Using First Principles Calculations [D] . Roehl, Jason L. 2014

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6. Investigation of adsorption dissociation and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation [O] . Jiayao Qin, Chongyan Hao, Dianhui Wang, 2020

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7. Thermal Expansion and Gruneisen Parameters of Amorphous Silicon: A Realistic Model Calculation [O] . Fabian, Jaroslav, Allen, Philip B. 1997

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Thermal expansion tensors, Gruneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations

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