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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.
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Keywords:
- PLD /
- AlFe alloy single crystal film /
- first-principles /
- quasi-harmonic Debye model
[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, Luaa 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
-
[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, Luaa 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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