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First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure
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Li-Xin CHE1, 2, Yan LI2, Tian CUI2, Miao ZHANG2, Ying-Li NIU2, Yan-Ming MA2, Guang-Tian ZOU2
Chinese Journal of High Pressure Physics | 2006, 20(3) : 225 - 229
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Chinese Journal of High Pressure Physics | 2006, 20(3): 225-229
First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure
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Li-Xin CHE1, 2, Yan LI2, Tian CUI2, Miao ZHANG2, Ying-Li NIU2, Yan-Ming MA2, Guang-Tian ZOU2
Affiliations
  • 1.Physics Department of Baicheng Normal School, Baicheng 137000, China
  • 2.National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
Published: 2006-09-05
Outline
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The equation of state, electronic and phonon band structure of TiN under high pressures have been studied using the pseudopotential plane-wave method and linear response theory within the density functional theory. The band structure with increasing pressure indicates that there is no electronic topological transition (ETT) with pressure. There exists soft modes in the phonon spectra for TiN at ambient condition, but these soft modes don't decrease further with increasing pressure. From these results, we conclude that the experimentally observed isostructural phase transition for TiN at the pressure range of 0~12 GPa is not due to the ETT and the phonon softening.

isostructural phase transition  /  electronic bandstructure  /  phonon dispersion curve
车立新, 李岩, 崔田, 张淼, 牛英利, 马琰铭, 邹广田. 高压下TiN等结构相变的第一性原理研究. 高压物理学报, 2006 , 20 (3) : 225 -229 .
Li-Xin CHE, Yan LI, Tian CUI, Miao ZHANG, Ying-Li NIU, Yan-Ming MA, Guang-Tian ZOU. First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure[J]. Chinese Journal of High Pressure Physics, 2006 , 20 (3) : 225 -229 .
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Year 2006 volume 20 Issue 3
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Article Info
  • Receive Date：2005-10-09
  • Online Date：2026-11-01
  • Published：2006-09-05
Article Data
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History
  • Received：2005-10-09
  • Revised：2005-12-17
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Affiliations
    1.Physics Department of Baicheng Normal School, Baicheng 137000, China
    2.National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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