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The study of material properties show that there is a large space and time span from the electronic level, atomic level, to molecules, clusters, mesoscopic to macroscopic continuous medium. Different levels are dealt with by using different research methods. The interatomic potential function method is an important intermediary bridging from atomic level to cluster and mesoscopic physics research. Therefore, it is not only for a research field of condensed matter physics, but also for an interdisciplinary research. The interatomic potential, as the basis of all computer simulations at an atomic level, directly affects the accuracy of simulation results. That is to say, it is a greatly significant to study the interatomic potential at the atomic level. This article is based on the inversion algorithm and microscopic phase field, and the influence of medium Al concentration and temperature on the precipitation process of Ni75AlxV25-x alloy are studied. At the same concentration, the first nearest neighbor interatomic potential of L12 and DO22 phase increase linearly with increasing temperature, which is proportional to each other. However, the first nearest neighbor interatomic potential for L12 (DO22) phase increases (decreases) with the increase of Al atom concentration at a constant temperature. When the temperature is 1046.5 K and the concentration of Al is 0.06, the interatomic potential of L12 phase is consistent with the first principles calculation by Chen, indicating the reliability of the inversion algorithm. At the same time, the inverse interatomic potentials are taken into consideration in the microscopic phase field simulation to investigate the relationship between the precipitation sequence of the medium Al alloy and the interaction potential between atoms. That is to say, when the first neighbor interatomic potential of L12 is greater than (less than DO22) L12 (DO22) precipitated preferentially. The first nearest neighbor interatomic potential for L12 and DO22 are equal, both of which are precipitated at the same time. In particular, when the concentration of Al atoms is equal to 0.0589, it is found that L12 and DO22 are simultaneously precipitated. The precipitation mechanism of the alloy with medium Al concentration is a hybrid mechanism with both non-classical nucleation and instability decomposition characteristics. Since the precipitation mechanism of the medium-concentrated alloy is a hybrid mechanism with both non-classical nucleation and spinodal decomposition, the microscopic phase field method is used to invert the interatomic potential, which increases the reliability of the precipitation sequence of medium the Al alloy.
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Keywords:
- the first nearest neighbor interatomic potentials /
- medium Al concentration /
- inversion algorithm /
- precipitation sequence
[1] Chen L Q, Khachaturyan A G 1991 Scr. Metall. Mater. 25 67
[2] Asta M, Foiles S M 1996 Phys. Rev. B 53 2389
[3] Lee B J, Shim J H, Baskes M I 2003 Phys. Rev. B 68 399
[4] Wang T, Chen L Q, Liu Z K 2006 Mater. Sci. Eng. A 431 196
[5] Oluwajobi A, Chen X 2013 Key Eng. Mater. 535 330
[6] Purja Pun G P, Darling K A, Kecskes L J, Mishin Y 2015 Acta Mater. 100 377
[7] Choi W M, Kim Y, Seol D, Lee B J 2017 Comput. Mater. Sci. 130 121
[8] Poduri R, Chen L Q 1998 Acta Mater. 46 1719
[9] Lu Y L, Zhang L C, Chen Y P, Wang Y X 2013 Intermetallics 38 144
[10] Zhang M Y, Li Z G, Zhang J L, Zhang H Z, Chen Z, Zhang J Z 2015 Trans. Nonferrous Met. Soc. China 25 1599
[11] Czeppe T, Korznikova G F, Korznikov A W, Lityns K L, Swiatek Z 2013 Arch. Metall. Mater. 58 447
[12] Zhang W Q, Xie Q, Ge X J, Chen N X 1997 J. Appl. Phys. 82 578
[13] Cai J, Hu X Y, Chen N X 2005 Phys. Chem. Solids 66 1256
[14] Ma Q S, Ma Z P, Zhao Y H, Yu L M, Liu C X, Guo Q Y, Li H J A, Hossain M S, Alshehri A A, Yamauchi Y, Liu Y C 2018 Sci. Adv. Mater. 10 904
[15] Kostorz G 1985 Acta Crystallogr. Sect. A: Found. Crystallogr. 41 208
[16] Chen L Q 1993 Scr. Metall. Mater. 29 683
[17] Chen L Q, Khachaturyan A G 1991 Acta Metall. Mater. 39 2533
[18] Khachaturyan A G 1983 Theory of Structural Transformations in Solids (New York: Wiley) p66
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[1] Chen L Q, Khachaturyan A G 1991 Scr. Metall. Mater. 25 67
[2] Asta M, Foiles S M 1996 Phys. Rev. B 53 2389
[3] Lee B J, Shim J H, Baskes M I 2003 Phys. Rev. B 68 399
[4] Wang T, Chen L Q, Liu Z K 2006 Mater. Sci. Eng. A 431 196
[5] Oluwajobi A, Chen X 2013 Key Eng. Mater. 535 330
[6] Purja Pun G P, Darling K A, Kecskes L J, Mishin Y 2015 Acta Mater. 100 377
[7] Choi W M, Kim Y, Seol D, Lee B J 2017 Comput. Mater. Sci. 130 121
[8] Poduri R, Chen L Q 1998 Acta Mater. 46 1719
[9] Lu Y L, Zhang L C, Chen Y P, Wang Y X 2013 Intermetallics 38 144
[10] Zhang M Y, Li Z G, Zhang J L, Zhang H Z, Chen Z, Zhang J Z 2015 Trans. Nonferrous Met. Soc. China 25 1599
[11] Czeppe T, Korznikova G F, Korznikov A W, Lityns K L, Swiatek Z 2013 Arch. Metall. Mater. 58 447
[12] Zhang W Q, Xie Q, Ge X J, Chen N X 1997 J. Appl. Phys. 82 578
[13] Cai J, Hu X Y, Chen N X 2005 Phys. Chem. Solids 66 1256
[14] Ma Q S, Ma Z P, Zhao Y H, Yu L M, Liu C X, Guo Q Y, Li H J A, Hossain M S, Alshehri A A, Yamauchi Y, Liu Y C 2018 Sci. Adv. Mater. 10 904
[15] Kostorz G 1985 Acta Crystallogr. Sect. A: Found. Crystallogr. 41 208
[16] Chen L Q 1993 Scr. Metall. Mater. 29 683
[17] Chen L Q, Khachaturyan A G 1991 Acta Metall. Mater. 39 2533
[18] Khachaturyan A G 1983 Theory of Structural Transformations in Solids (New York: Wiley) p66
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