The stability and mechanical properties of (TiZrHf)
1−x(AB)
x (AB = NbTa, NbMo, MoTa) refractory high-entropy alloys have been investigated by combining the first-principles with special quasi-random structure (SQS) method. It is found that with the increase in solute concentration
x, the Δ
Hmix of (TiZrHf)
1−x(AB)
x (AB = NbMo, MoTa) linearly decreases, whereas both Δ
Hmix and Δ
Smix of (TiZrHf)
1−x(NbTa)
x increase initially and subsequently decrease, with the crossover occurring at
x = 0.56. The Δ
Hmix of (TiZrHf)
1−x(NbTa)
x and (TiZrHf)
1−x(AB)
x (AB = NbMo, MoTa) alloys are larger and lower than that of TiZrHf, respectively, while the Δ
Smix of all (TiZrHf)
1−x(AB)
x is larger than that of TiZrHf. The formation possibility parameter
Ω of all (TiZrHf)
1−x(AB)
x (AB = NbMo, MoTa) first decreases sharply, followed by a gradual decrease. And the local lattice distortion (LLD) parameter
δ remains relatively stable around
x = 0.56 for all cases, after which it decreases sharply until
x = 0.89. The δ value of (TiZrHf)
1−x(AB)
x is higher than that of TiZrHf for
x < 0.56 but becomes lower beyond this composition. The valence electron concentration (
VEC), a possible indicator for a single-phase solution, of (TiZrHf)
1−x(AB)
x increases nearly linearly, while the formation energy Δ
Hf of (TiZrHf)
1−x(AB)
x shows the opposite tendency, except for (TiZrHf)
0.67(NbTa)
0.33. Furthermore, the
VEC of all (TiZrHf)
1−x(AB)
x alloys increases, whereas their Δ
Hf decreases compared to that of TiZrHf. The ideal strength
σp of (TiZrHf)
1−x(AB)
x increases linearly, reaching approximately 2.12 GPa. The bulk modulus (
B), elastic modulus (
E), and shear modulus (
G) also exhibit linear increases, and their values in all (TiZrHf)
1−x(AB)
x alloys are higher than those of TiZrHf, with some exceptions. The Cauchy pressure (
C12–
C44) and Pugh’s ratio
G/
B of all (TiZrHf)
1−x(AB)
x alloys increase, whereas the Poisson’s ratio
ν exhibits the opposite trend. Moreover, the
C12–
C44 and
G/
B ratio of TiZrHf are lower and higher, respectively, than those of (TiZrHf)
1−x(AB)
x, and the
ν of TiZrHf is lower than that of (TiZrHf)
1−x(AB)
x. This study provides valuable insights for the design of high-performance TiZrHf-based refractory high-entropy alloys.
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