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《Acta Physica Sinica》 2013-06
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First-principles studies of the structural and thermodynamic properties of TiAl_3 under high pressure

Wang Hai-Yan Li Chang-Yun Gao Jie Hu Qian-Ku Mi Guo-Fa ( School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China )  
In this paper, the structural properties of TiAl3 intermetallics are investigated by the plane-wave pseudopotential density functional theory method. The calculated results are consistent with experimental and other theoretical ones. Through the quasi-harmonic Debye model we calculate the thermodynamic properties and obtain the dependences of relative volume V /V0 on pressure P and temperture T , as well as the thermal expansion and specific heat coefficients under different temperatures and pressures. For the calculated results of TiAl, we find that the increase rate of thermal expansion coefficient of TiAl under the increase of temperature is higher than that of TiAl3 , and further, the effect of temperature weakens with the increase of pressure. The specific heat of TiAl3 is nearly twice that of TiAl.
【Fund】: 国家自然科学基金(批准号:11147167 51202058 11104063);; 河南省教育厅自然科学研究计划项目(批准号:2011A140007);; 河南理工大学引进人才基金(批准号:Y2009-1)资助的课题~~
【CateGory Index】: O469
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【Citations】
Chinese Journal Full-text Database 3 Hits
1 Zhu Guo-Liang Shu Da Dai Yong-Bing Wang Jun Sun Bao-De(State Key Laboratory of Metal Matrix Composites,Shanghai Jiaotong University,Shanghai 200240,China);First principles study on substitution behaviour of Si in TiAl_3[J];Acta Physica Sinica;2009-S1
2 Ming Xing~(1)2)) Wang Xiao-Lan~(1)) Du Fei~(2)) Chen Gang~(2)) Wang Chun-Zhong~(2)) Yin Jian-Wu~(1)) 1)(College of Physical Science and Technology,Huanggang Normal University,Huanggang 438000,China) 2)(College of Physics/State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012,China);Phase transition and properties of siderite FeCO_3 under high pressure:an ab initio study[J];Acta Physica Sinica;2012-09
3 Wang Bin~(1)) Liu Ying~(1)2)+) Ye Jin-Wen~(1)) 1)(School of Materials Science and Engineering,Sichuan University,Chengdu 610065,China) 2)(Key Laboratory of Advanced Special Material and Technology,Ministry of Education,Chengdu 610065,China);First-principle calculations of elastic,electronic and thermodynamic properties of TiC under high pressure[J];Acta Physica Sinica;2012-18
【Co-citations】
Chinese Journal Full-text Database 4 Hits
1 LIU Xiankun,ZHENG Zhou,LIU Cong,LAN Xiaohua,YIN Wei (Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900);First-principles Investigation on Site Substitution of 5d Transition Metals in γ-TiAl Alloy[J];Materials Review;2012-24
2 Zhao Yu-Hong1) Huang Zhi-Wei1) Li Ai-Hong1) Mu Yan-Qing1) Yang Wei-Ming1) Hou Hua1) Han Pei-De2) Zhang Su-Ying3) 1)(College of Materials Science and Engineering,North University of China,Taiyuan 030051,China) 2)(College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,China) 3)(College of Physics and Electronic Engineering,Shanxi University,Taiyuan 030006,China);First principles study on substitution behavior and alloying effects of Nb in Ni_3Al[J];Acta Physica Sinica;2011-04
3 Zhang Pin-Liang 1) Gong Zi-Zheng 1)2) Ji Guang-Fu 3) Liu Song 1) 1)(Key Laboratory of Advanced Technologies of Materials of Ministry of Education,School of Material Science and Engineering,Southwest Jiaotong University,Chengdu 610031,China) 2)(National Key Laboratory of Science and Technology on Reliability and Environment Engineering,Beijing Institute of Spacecraft Environment Engineering,Beijing 100094,China) 3)(Laboratory for Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China);First-principles study of high-pressure physical properties of α-Ti_2Zr[J];Acta Physica Sinica;2013-04
4 Wu Di 1)2) Zhao Ji-Jun 2) Tian Hua 2) 1)(School of Science,Shenyang Aerospace University,Shenyang 110136,China) 2)(School of Physics and Optoelectronic Technology,College of Advanced Science and Technology,Dalian University of Technology,Dalian 116024,China);Effect of substitution Fe~(2+) on physical properties of MgSiO_3 perovskite at high temperature and high pressure[J];Acta Physica Sinica;2013-04
【Secondary Citations】
Chinese Journal Full-text Database 9 Hits
1 SEN Wei1,2,3,XU Bao-qiang1,2,YANG Bin1,2,DAI Yong-nian1,2,SUN Hong-yan1,2,MA Wen-hui1,2 and WAN He-li1,2(1.National Engineering Laboratory for Vacuum Metallurgy,Kunming 650093,China;2.Key Laboratory of Vacuum Metallurgy for Nonferrous Metal of Yunnan Province,Kunming 650093,China;3.Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 650093,China);Research progress on preparation of TiC powders[J];Light Metals;2010-12
2 ZHANG Xu-dong1,SHI Hai-feng2,QUAN Shan-yu1(1.School of Science,Shenyang University of Technology,Shenyang 110870,China;2.National Laboratory of Solid State Microstructures,Nanjing University,Nanjing 210093,China);Phase transition and elastic properties of ZnS and MgS under high pressure[J];Journal of Shenyang University of Technology;2011-01
3 Ji Zheng-Hua1) Zeng Xiang-Hua1) Hu Yong-Jin1) Tan Ming-Qiu2)1)(College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China)2)(Department of Physics, Zhejiang University, Hangzhou 310027, China);Electronic structure and optical properties of ZnSe under high pressure[J];Acta Physica Sinica;2008-06
4 Liu Na-Na1)2) Song Ren-Bo1) Sun Han-Ying2) Du Da-Wei1)1)(School of Material Science and Engineering,University of Science and Technology Beijing,Beijing 100083,China)2)(Zibo Vocational Institute,Zibo 255001,China);The electronic structure and thermodynamic properties of Mg_2Sn from first-principles calculations[J];Acta Physica Sinica;2008-11
5 Sun Yuan 1)2)Ming Xing 2) Meng Xing 2) Sun Zheng-Hao 1) Xiang Peng 1) Lan Min 1) Chen Gang 2) 1)(College of Fundamental Science,Changchun University of Technology,Changchun 130012,China)2)(College of Material Science and Engineering,Jilin University,Changchun 130012,China);First-principles investigation of the electronic properties of multiferroic BaCoF_4[J];Acta Physica Sinica;2009-08
6 Lu Zhi-Peng1)2)3) Zhu Wen-Jun1)2) Lu Tie-Cheng2) Liu Shao-Jun4) Cui Xin-Lin1) Chen Xiang-Rong2) 1)(Key Laboratory of Shock Wave and Detonation Physics for National Defense Science and Technology of China, Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China) 2)(College of Physical Science and Technology,Sichuan University,Chengdu 610064,China) 3)(Chengdu Commanding College of the Chinese People’s Armed Police Force,Chengdu 610213,China) 4)(Department of Physics,Beijing Normal University,Beijing 100875,China);The mechanism of structure phase transition from α Fe to ε Fe under uniaxial strain: First-principles calculations[J];Acta Physica Sinica;2010-06
7 Li Shi-Na Liu Yong(College of Science,Yanshan University,Qinhuangdao 066004,China);First-principles calculation of elastic and thermodynamic properties of copper nitride[J];Acta Physica Sinica;2010-10
8 Yuan Peng-Fei1) Zhu Wen-Jun1)2) Xu Ji-An1) Liu Shao-Jun3) Jing Fu-Qian1)2) 1)(Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China) 2)(School of Physical Science and Technology,Sichuan University,Chengdu 610064,China) 3)(Department of Physics,Beijing Normal University,Beijing 100875,China);High pressure phase transition and phonon-dispersion relations of BeO calculated by first-principles method[J];Acta Physica Sinica;2010-12
9 Li Xiao-Feng Liu Zhong-Li Peng Wei-Min Zhao A-Ke(College of Physics and Electronic Information,Luoyang Normal University,Luoyang 471022,China);Elastic and thermodynamic properties of CaPo under pressure via first-principles calculations[J];Acta Physica Sinica;2011-07
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