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AlFe单晶薄膜微结构与热力学性质研究

王锋 吴卫东 唐永建

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AlFe单晶薄膜微结构与热力学性质研究

王锋, 吴卫东, 唐永建

The study of micro-structure and the thermodynamic properties of AlFe single crystal film

Wang Feng, Wu Wei-Dong, Tang Yong-Jian
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  • 采用PLD方法,在573 K条件下制备了AlFe单晶合金薄膜.X射线衍射与透射电子衍射表明,AlFe空间点群为PM-3M,晶格常数a =0.297 nm (略大于bcc-Fe的晶格常数,a =0.293 nm),且AlFe晶体结构为bcc-Fe晶格体心Fe原子被Al取代产生的新结构.采用第一性原理与准谐德拜模型研究了AlFe合金的化学势与热力学性能,计算表明AlFe合金具有更低的化学势,导致在生长过程只出现AlFe相.与此同时,AlFe合金具有与bc
    AlFe alloy single crystal film was prepared at 573 K by pulsed laser deposition (PLD) in this work. X-ray diffraction (XRD) and transmission electron diffraction (TED) showed that the space group of the alloy is PM-3M, lattice parameter is a=0.297 nm (just a little greater than that of bcc-Fe, aFe=0.293nm). Crystal lattice of AlFe was the lattice of bcc-Fe with the center Fe atom replaced by the Al atom. First-principles and quasi-harmonic Debye model were employed to study the chemical potential and thermodynamic properties of AlFe alloy. Calculations indicated that the chemical potential (μ) of AlFe is much lower than those of fcc-Al and bcc-Fe, which indicates that AlFe is the only phase formed in the process of film growth. At the same time, AlFe greatly excels the elementary substance of Al and Fe in thermodynamic properties. In the range of 150 K to 1000 K, heat capacity at constant pressure (Cp) of AlFe is much higher than that of Al or Fe, and thermal expansion coefficient (α) of AlFe is lower and more stable.
    • 基金项目: 国家自然科学基金(批准号:10804101)、等离子体国防科技重点实验室基金(批准号:9140C6805020806)和国家重点基础发展计划项目(批准号:2007CB815102)资助的课题.
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    ]Wu Z Q, Wang B 2001 Film Growth (Beijin: Science press) First edition (in Chinese) [吴自勤、王兵 2001 薄膜生长 (北京: 科学出版社), 第一版]

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    ]Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [14]

    ]Hammer B, Hansen L B, Norskov J K 1999 Phys. Rev. B 59 7413

    [15]

    ]Chang J, Chen X R, Zhang W, Zhu J 2008 Chin. Phys. B 17 1377

    [16]

    ]Ai Q, Fu Z J, Cheng Y, Chen X R 2008 Chin. Phys. B 17 2639

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    ]Blanco M A, Martín Pendás A, Francisco E, Recio J M, Franco R 1996 J. Mol. Struct (Theochem) 368 245

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    ]Flórez M, Recio J M, Francisco E, Blanco M A, Martín Pendás A 2002 Phys. Rev. B 66 144112

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    ]Poiier J P 1991 Introduction to the Physics of the Earth’s Interior (England: Cambridge University Press)

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    ]Francisco E, Recio J M, Blanco M A, Martín Pendás A1998 J. Phys. Chem. 102 1595

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  • [1]

    [1]Lindl J D, McCrory R L, Campbell E M 1992 Phys. Today 45 32

    [2]

    [2]Nuckolls J H, Wood L, Thiessen A, Zimmerman G 1972 Nature 239 129

    [3]

    [3]John Lindl 1995 Phys. Plasmas 2 3933

    [4]

    [4]Chenais-Popovics C, Fajardo M, Gilleron F, Teubner U, Gauthier J C 2001 Phys. Rev. E 65 016413

    [5]

    [5]Chenais-Popovicsa C, Fajardo M, Thaisb, Gillerona F, Gauthiera J C, Eidmannc K, F?lsnerc W, Blenskib T, Perrotd F, Bauche-Arnoulte C, Bacheliere A, Bauchee J 2001 J. Quan. Spec & Radi Transfer 71 249

    [6]

    [6]Rajivk S, Noncryst J 1994 Solids 78 199

    [7]

    [7]Kahl S, Krebs H U 2001 Phys. Rev. B 63 172103

    [8]

    [8]Shen J, Zheng G, Kischner J 2004 Surf. Sci. Reports 52 163

    [9]

    [9]Bailey J E, Rochau G A, Mancini R C, Iglesias C A, Macfarlane J J, Golovkin I E, Blancard C, Cosse Ph, Faussurier G 2009 Phys. Plasmas 16 058101

    [10]

    ]Blanco M A, Francisco E, Luaa V 2004 Computer. Phys. Communications 158 57

    [11]

    ]Maradudin A A, Montroll E W, Weiss G H, Ipatova I P 1971 Theory of lattice dynamics in the harmonic approximation (New York: Academic Press)

    [12]

    ]Wu Z Q, Wang B 2001 Film Growth (Beijin: Science press) First edition (in Chinese) [吴自勤、王兵 2001 薄膜生长 (北京: 科学出版社), 第一版]

    [13]

    ]Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [14]

    ]Hammer B, Hansen L B, Norskov J K 1999 Phys. Rev. B 59 7413

    [15]

    ]Chang J, Chen X R, Zhang W, Zhu J 2008 Chin. Phys. B 17 1377

    [16]

    ]Ai Q, Fu Z J, Cheng Y, Chen X R 2008 Chin. Phys. B 17 2639

    [17]

    ]Blanco M A, Martín Pendás A, Francisco E, Recio J M, Franco R 1996 J. Mol. Struct (Theochem) 368 245

    [18]

    ]Flórez M, Recio J M, Francisco E, Blanco M A, Martín Pendás A 2002 Phys. Rev. B 66 144112

    [19]

    ]Poiier J P 1991 Introduction to the Physics of the Earth’s Interior (England: Cambridge University Press)

    [20]

    ]Francisco E, Recio J M, Blanco M A, Martín Pendás A1998 J. Phys. Chem. 102 1595

    [21]

    ]Francisco E, Sanjurjo G, Blanco M A 2001 Phys. Rev. B 63 094107

    [22]

    ]Gray D E 1972 American Institute of Physics Handbook (New York: McGraw-Hill Book Company), third edition

    [23]

    ]Ihsan B 1995, Thermochemical Data of Pure Substances (WILEY-VCH Verlag GmbH), third edition

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出版历程
  • 收稿日期:  2009-07-23
  • 修回日期:  2009-09-01
  • 刊出日期:  2010-05-15

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