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A detailed knowledge of the structure and composition of NiAl compound is essential for understanding its oxidation resistance and the fracture process. The atomic distribution, concentration and long range order parameters in interior and (110) surface layer of NiAl compound at 1273 K are calculated by the grand canonical Monte Carlo simulation method. We find a quasi-exponentid relationship between the component deviations from the stoichiometry in surface layer and interior of NiAl in Al-rich region. It is observed that the deviation of component from stoichiometry in surface layer is over 30 times greater than that in interior.
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Keywords:
- intermetallic compounds /
- NiAl /
- surface /
- quasi-exponent relationship
[1] Westbrook J H, Fleischer R L 2000 Intermetallic Compounds: Structural Applications (Vol.1) (New York: Wiley) p1
[2] Guo J T 2003 Ordered Intermetallic Compound NiAl (Beijing: Science Press) (in Chinese) [郭建亭 2003 有序金属间化合物镍铝合金 (北京:科学出版社)]
[3] Stoloff N S, Davies R G 1966 Prog. Mater. Sci. 13 1
[4] Semenova O, Krachler R, Ipser H 2008 Solid States Sci. 10 1236
[5] Wu R, Zhong L P, Chen L J, Freeman A J 1996 Phys. Rev. B 54 7084
[6] Korzhavyi P A, Ruban A V, Lozovoi A Y, Vekilov Y K, Abrikosov I A, Johansson B 2000 Phys. Rev. B 61 6003
[7] Lozovoi A Y, Alavi A, Finnis M W 2000 Phys. Rev. Lett. 85 610
[8] Mishin Y, Mehl M J, Papaconstantopoulos D A 2002 Phys. Rev. B 65 224114
[9] Zhang J M, Ma F, Xu K W 2004 Chin. Phys. 13 1082
[10] Wang Y X, Wang B Y, Rong Z W, Wang T M 1998 Acta Phys. Sin. 47 1325 (in Chinese) [王月霞,王宝义,荣周文,王天民 1998 物理学报 47 1325]
[11] Brown J A, Mishin Y 2003 Phys. Rev. B 67 195414
[12] Zheng H, Shen L, Bai B 2009 Acta Phys.-Chim. Sin. 25 2531 (in Chinese) [郑晖,申亮,白彬 2009 物理化学学报 25 2531]
[13] Libowitz G G, Lightstone J B 1967 J. Phys. Chem. Solids 28 1145
[14] Neumann J P, Chang Y A, Lee C M 1976 Acta Met. 24 593
[15] Chang Y A, Neumann J P 1982 Prog. Solid St. Chem. 14 221
[16] Sosa-hernandez E M, Aguilera-Granja F, Moran-Lopez J L 1995 Phys. Rev. B 52 5392
[17] Krachler R, Ipser H 2004 Phys. Rev. B 70 054113
[18] Semenova O, Krachler R 2008 Thin Solid Films 516 1088
[19] Davis H L, Noonan J R 1985 Phys. Rev. Lett. 54 566
[20] Chen S P, Voter A F, Srolovitz D J 1986 Phys. Rev. Lett. 57 1308
[21] Kang M H, Mele E J 1987 Phys. Rev. B 36 7371
[22] Wang Z X 2005 Thermodynamics (2nd Ed.)(Beijing: Peking University Press) p271 (in Chinese) [王竹溪 2005 热力学(第二版)(北京:北京大学出版社) 第271页]
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[1] Westbrook J H, Fleischer R L 2000 Intermetallic Compounds: Structural Applications (Vol.1) (New York: Wiley) p1
[2] Guo J T 2003 Ordered Intermetallic Compound NiAl (Beijing: Science Press) (in Chinese) [郭建亭 2003 有序金属间化合物镍铝合金 (北京:科学出版社)]
[3] Stoloff N S, Davies R G 1966 Prog. Mater. Sci. 13 1
[4] Semenova O, Krachler R, Ipser H 2008 Solid States Sci. 10 1236
[5] Wu R, Zhong L P, Chen L J, Freeman A J 1996 Phys. Rev. B 54 7084
[6] Korzhavyi P A, Ruban A V, Lozovoi A Y, Vekilov Y K, Abrikosov I A, Johansson B 2000 Phys. Rev. B 61 6003
[7] Lozovoi A Y, Alavi A, Finnis M W 2000 Phys. Rev. Lett. 85 610
[8] Mishin Y, Mehl M J, Papaconstantopoulos D A 2002 Phys. Rev. B 65 224114
[9] Zhang J M, Ma F, Xu K W 2004 Chin. Phys. 13 1082
[10] Wang Y X, Wang B Y, Rong Z W, Wang T M 1998 Acta Phys. Sin. 47 1325 (in Chinese) [王月霞,王宝义,荣周文,王天民 1998 物理学报 47 1325]
[11] Brown J A, Mishin Y 2003 Phys. Rev. B 67 195414
[12] Zheng H, Shen L, Bai B 2009 Acta Phys.-Chim. Sin. 25 2531 (in Chinese) [郑晖,申亮,白彬 2009 物理化学学报 25 2531]
[13] Libowitz G G, Lightstone J B 1967 J. Phys. Chem. Solids 28 1145
[14] Neumann J P, Chang Y A, Lee C M 1976 Acta Met. 24 593
[15] Chang Y A, Neumann J P 1982 Prog. Solid St. Chem. 14 221
[16] Sosa-hernandez E M, Aguilera-Granja F, Moran-Lopez J L 1995 Phys. Rev. B 52 5392
[17] Krachler R, Ipser H 2004 Phys. Rev. B 70 054113
[18] Semenova O, Krachler R 2008 Thin Solid Films 516 1088
[19] Davis H L, Noonan J R 1985 Phys. Rev. Lett. 54 566
[20] Chen S P, Voter A F, Srolovitz D J 1986 Phys. Rev. Lett. 57 1308
[21] Kang M H, Mele E J 1987 Phys. Rev. B 36 7371
[22] Wang Z X 2005 Thermodynamics (2nd Ed.)(Beijing: Peking University Press) p271 (in Chinese) [王竹溪 2005 热力学(第二版)(北京:北京大学出版社) 第271页]
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