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Molecular dynamics simulation is an effective computer simulation method. However, owing to the lack of suitable interatomic potential of multicomponent alloys, the application of molecular dynamics simulation is limited. The development of interatomic potential of multicomponent alloys has always been challenging. In this work, under the framework of EAM model, a construction method of interatomic potential suitable for ternary ordered alloys is proposed, and a new interatomic potential of Ti 2AlNb alloys suitable for atomic-scale mechanical behavior simulation is developed. The potential can well reproduce the elastic constants of B2-Ti 2AlNb, unrelaxation vacancy formation energy, substitutional atom formation energy, transposition atom formation energy, surface energy and cohesive energy of three ordered phase (B2, D0 19and O phases ) in different volumes. To further test the potential functions, 1) the E- Vcurve of B2 phase is calculated, and the result is well consistent with Rose curve; 2) the melting transformation process of B2 phase is studied by molecular dynamics simulation, and the results roughly reflect the experimental fact. The present work provides a way to develop the interatomic potential of multicomponent alloys, and a option for the workers who simulate and calculate the Ti 2AlNb alloys as well.
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Keywords:
- embedded atom method potential/
- Ti2AlNb alloys/
- defects
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method Phase Lattice parameters/Å $ {E}_{\mathrm{f}} $ a b c Experimental[17] B2 3.2798 — — — D019 5.7998 — 4.6996 — O 6.0893 9.5694 4.6666 — ABINIT[11] B2 3.274 — — –0.127 D019 5.701 — 4.620 –0.194 O 5.999 9.555 4.639 –0.203 This work B2 3.237 — — –0.284 D019 5.872 — 4.708 –0.311 O 6.054 9.527 4.676 –0.350 
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$ \phi \left({r}_{\mathrm{T}\mathrm{i}\mathrm{A}\mathrm{l}}\right) $ $ \phi \left({r}_{\mathrm{T}\mathrm{i}\mathrm{N}\mathrm{b}}\right) $ $ \phi \left({r}_{\mathrm{N}\mathrm{b}\mathrm{A}\mathrm{l}}\right) $ Parameter value Parameter value Parameter value $ \alpha $ –2.1129 $ \alpha $ –4.2151 $ \alpha $ –0.2797 $ \beta $ –1.3742 $ \beta $ –6.6808 $ \beta $ –2.5122 $ \gamma $ 0.2705 $ \gamma $ 1.4339 $ \gamma $ 1.6140 $ \epsilon $ 0.1758 $ \epsilon $ –0.0008 $ \epsilon $ 0.1140 $ \sigma $ –2.3191 $ \sigma $ –1.4062 $ \sigma $ –1.6132 $ \mu $ 0.0516 $ \mu $ 0.2694 $ \mu $ 0.4012 DownLoad:
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C11 C33 C44 C66 C12 C13 ABINIT[11] 136 — 81 — 100 — DFT 153.20 147.83 69.36 71.86 133.42 97.62 This work 195.82 178.95 64.35 66.83 136.92 127.04 DownLoad:
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DFT This work This-lmp EAM-fa $ {E}_{\mathrm{v}}^{\mathrm{f}} $ Ti 2.879 2.283 2.283 1.343 Al 2.859 3.265 3.265 1.391 Nb 2.194 1.763 1.657 4.919 $ {E}_{\mathrm{d}}^{\mathrm{f}} $ TiTi-1 5.454 4.503 4.498 2.562 TiTi-2 5.854 4.539 4.533 2.777 TiTi-3 5.688 4.570 4.567 2.724 TiAl-1 5.623 5.434 5.434 4.014 TiNb-1 4.731 3.980 3.980 3.699 AlNb-1 4.710 4.854 4.854 4.777 DownLoad:
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DFT This work This-lmp EAM-fa $ {E}_{\mathrm{o}}^{\mathrm{f}} $ $ {\mathrm{T}\mathrm{i}}_{\mathrm{A}\mathrm{l}} $ 1.046 0.976 0.976 –2.863 $ {\mathrm{T}\mathrm{i}}_{\mathrm{N}\mathrm{b}} $ –0.384 –0.418 –0.418 –2.440 $ {\mathrm{A}\mathrm{l}}_{\mathrm{T}\mathrm{i}} $ 0.268 0.433 0.433 –1.164 $ {\mathrm{A}\mathrm{l}}_{\mathrm{N}\mathrm{b}} $ –1.310 –1.216 –1.216 –1.113 $ {\mathrm{N}\mathrm{b}}_{\mathrm{T}\mathrm{i}} $ 0.638 0.624 0.624 –7.439 $ {\mathrm{N}\mathrm{b}}_{\mathrm{A}\mathrm{l}} $ 1.522 1.289 1.289 0.911 $ {E}_{\mathrm{e}}^{\mathrm{f}} $ TiAl 1.097 1.181 1.181 –4.142 TiNb 0.270 0.191 0.191 –9.213 AlNb 0.123 0.172 0.172 –0.571 Clo 1.078 1.132 1.132 –3.169 Ant 0.453 0.413 0.413 –10.752 DownLoad:
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DFT This work This-lmp EAM-fa $ {E}_{\mathrm{s}\mathrm{u}\mathrm{r}}^{\mathrm{f}} $ (100) 2.056 2.298 2.273 1.705 (110) 1.937 2.194 2.170 1.620 (100)′ 1.844 — 1.923 0.484 (110)′ 1.661 — 1.750 –11.000 DownLoad:
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VB2 60% 67% 75% 83% 91% 1 110% 120% 130% 142% 154% E-DFT –3.22 –4.13 –4.75 –5.14 –5.35 –5.42 –5.37 –5.22 –5.02 –4.77 –4.48 $ V_{{\rm D0}_{19}} $ 57% 64% 72% 81% 90% 1 111% 122% 134% 147% 160% E-DFT –2.55 –3.78 –4.60 –5.10 –5.37 –5.44 –5.38 –5.21 –4.96 –4.66 –4.32 VO 58% 65% 73% 81% 90% 1 110% 121% 133% 145% 158% E-DFT –2.79 –3.92 –4.69 –5.16 –5.41 –5.48 –5.42 –5.26 –5.03 –4.74 –4.42 DownLoad:
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