High-throughput CALPHAD-guided multi-objective design of TC4 titanium alloy
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摘要: 为满足航空、深海及生物医用领域对 TC4 （Ti-6Al-4V）钛合金高强-高韧协同性能的迫切需求，基于 Thermo-Calc/TC-Python 搭建高通量 CALPHAD 计算工作流，对
6241 组候选成分进行相平衡、固溶度及力学性能的快速筛选，并以“屈服强度 > 950 MPa、Laves 相起始温度 < 850 K、Ti3Al 相起始温度 < 800 K”为约束条件。结果显示：Al 含量是提高 α 相体积分数及固溶强化的主导因素；V和Fe作为β稳定元素可显著调控α/β相比例；O虽可显著贡献固溶强化，但因增强V在β相中的固溶度而间接降低α体积分数；综合多目标约束后，由w(Al)=5.8%～6.3%、w(V)=3.6%～4.2%、w(Fe)≤ 0.18%、w(O)= 0.09%～0.15%构成的成分窗口在保障强度的同时有效抑制了脆性相析出。与传统经验设计相比，该数值策略将候选成分空间压缩至不足 2%，显著降低试验试错成本，并为后续强度-韧性-可加工性多目标优化奠定数据基础。-
关键词:
- TC4钛合金 /
- 高通量CALPHAD /
- Thermo-Calc /
- Laves相 /
- Ti3Al相
Abstract: To address the pressing need for TC4 (Ti-6Al-4V) titanium alloys that combine high strength and toughness for aerospace, deep-sea, and biomedical applications, we established a high-throughput CALPHAD workflow based on Thermo-Calc/TC-Python. A total of 6,241 candidate compositions were rapidly screened for phase equilibria, solid solubility, and mechanical properties under the constraints of yield strength > 950 MPa, Laves-phase onset temperature <850 K, and Ti3Al-phase onset temperature < 800 K. The results show that Al content is the primary factor in increasing the α-phase volume fraction and solid-solution strengthening; V and Fe, as β stabilizers, markedly modulate the α/β phase fraction ratio. Although O strongly contributes to solid-solution strengthening, it indirectly reduces α-phase fraction by enhancing the solubility of V in the β phase. A multi-objective analysis identifies an optimal compositional window of Al 5.8–6.3 wt. %, V 3.6–4.2 wt. %, Fe ≤ 0.18 wt. %, and O 0.09–0.15 wt. %, which simultaneously meets the strength requirement and suppresses the formation of brittle phases. Compared with traditional empirical design, this numerical strategy narrows the candidate compositional space to <2 %, significantly lowering experimental trial-and-error costs and providing a solid data foundation for subsequent multi-objective optimization of targeting strength, toughness, and workability.-
Key words:
- TC4 titanium alloy /
- high-throughput CALPHAD /
- Thermo-Calc /
- Laves phase /
- Ti3Al phase
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图 1 钛合金中各种强化机制贡献度的比较
Figure 1. Comparison of the contribution degrees of various strengthening mechanisms in titanium alloys
图 2 TC4钛合金中各相摩尔分数随温度的变化
Figure 2. Variation of molar phase fractions with temperature in TC4 titanium alloy
图 4 不同Fe元素含量下合金元素含量对 TC4 钛合金α相体积分数的影响
Figure 4. Effects of alloying element contents on volume fraction of α phase in TC4 titanium alloy with different Fe contents
(a) w(Fe)=0； (b) w(Fe)=0.05%；(c) w(Fe)=0.1%；(d) w(Fe)=0.15%；(e) w(Fe)=0.2%；(f) w(Fe)=0.25%
图 5 不同Fe元素含量下合金元素含量对 TC4 钛合金β相体积分数的影响
Figure 5. Effects of alloying element contents on volume fraction of β phase in TC4 titanium alloy with different Fe contents
(a) w(Fe)=0；(b) w(Fe)=0.05%； (c) w(Fe)=0.1%； (d) w(Fe)=0.15%； (e) w(Fe)=0.2%； (f) w(Fe)=0.25%
图 6 固定Al质量分数（6.5%）时V、Fe、O含量对Al在α相中含量的影响
Figure 6. Effect of V, Fe, and O contents on Al content in α-phase at a fixed Al mass fraction of 6.5%
图 7 固定O质量分数（0.15%）时Al、V、Fe含量对O在α相中含量的影响
Figure 7. Effect of Al, V, and Fe contents on the O content in the α-phase at a fixed O mass fraction of 0.15%
图 8 固定V质量分数（4.4%）时Al、Fe、O含量对V元素在β相中含量的影响
Figure 8. Effect of Al, Fe, and O contents on V content in β-phase at a fixed V mass fraction of 4.4%
图 9 固定Fe质量分数（0.25%）时Al、V、O含量对Fe在β相中含量的影响
Figure 9. Effect of Al, V, and O contents on Fe content in β-phase at a fixed Fe mass fraction of 0.25%
图 10 不同Fe元素含量下成分对屈服强度的影响
Figure 10. Effects of alloy composition on yield strength with different Fe contents
(a) w(Fe)=0； (b) w(Fe)=0.05%；(c) w(Fe)=0.1%； (d) w(Fe)=0.15%； (e) w(Fe)=0.2%；(f) w(Fe)=0.25%
图 11 不同Fe元素含量下成分对Laves相开始析出温度的影响
Figure 11. Effects of alloy composition on initial precipitation temperature of Laves phase with different Fe contents
(a) w(Fe)=0； (b) w(Fe)=0.05%； (c) w(Fe)=0.1%；(d) w(Fe)=0.15%；(e) w(Fe)=0.2%； (f) w(Fe)=0.25%
图 12 不同氧元素含量下成分对Ti3Al相开始析出温度的影响
Figure 12. Effects of alloy composition on initial precipitation temperature of Ti3Al phase with different O contents
(a) w(O)=0；(b) w(O)=0.03%； (c) w(O)=0.06%； (d) w(O)=0.09%；(e) w(O)=0.12%； (f)w(O)=0.15%；(g) w(O)=0.18%；(h) w(O)=0.21%
图 13 不同O含量下TC4钛合金成分多目标筛选可行区及试验验证样品位置
（绿色区域为满足筛选条件的可行区；黑点为试验验证样品S1~S3。）
Figure 13. Feasible composition regions for multi-objective screening of TC4 titanium alloy with different O contents and locations of experimentally verified samples
(a) w(O)=0.09%；(b) w(O)=0.12%； (c) w(O)=0.15%；(d) w(O)=0.18%；(e) w(O)=0.21%
表 1 双相钛合金主要强化机制和计算公式
Table 1. Primary strengthening mechanisms and calculation formulas for dual-phase titanium alloys
Strengthening mechanism Formula Intrinsic strengthening of α and β phases $ \left(89\times F_{V}^{\alpha }\right)+\left(45\times F_{V}^{\beta }\right) $ Solid-solution strengthening of α phase $ F_{V}^{\alpha }\times \left(149.5\times {C}_{\text{Al}}{}^{0.667}+{745}^{}\times C_{\text{O}}^{}{}^{0.667}\right) $ Solid-solution strengthening of β phase $ F_{V}^{\beta }\times {\left({\left(34\times {C}_{\text{V}}{}^{0.765}\right)}^{0.5}+{\left({245}^{}\times {C}_{\text{Fe}}{}^{0.765}\right)}^{0.5}\right)}^{2.15} $ Hall-Petch strengthening of equiaxed α phase $ 110\times {F}_{V}{}^{\text{equiaxed}\_ \alpha }\times {\text{Equiaxed}}_{\text{size}}{}^{-0.5} $ Hall-Petch strengthening of lamellar α phase $ \left(1-F_V^{\text{equiaxed}\_\alpha}\right)\times\dfrac{\mathrm{Colony}}{100}\times180\times LW^{-0.13}\times\text{R}T^{0.13} $ Strengthening from basket-weave microstructure $ \left(1-F_V^{\text{equiaxed}\_{\alpha}}\right)\times\dfrac{100-\mathrm{Colony}}{100}\times0.2\times SSS $ 
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表 2 TC4钛合金的标准成分和计算选择的成分
Table 2. Standard composition and selected computational compositions of TC4 titanium alloy
% Element Ti Al V Fe O Standard composition Bal. 5.5~6.75 3.5～4.5 0.0～0.3 0.0～0.21 Computational step Bal. Δ=0.1 Δ=0.1 Δ=0.05 Δ=0.03
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