Theoretical Prediction of Transition Metal Alloying Effects on the Lightweight TiAl Intermetallic

Site Occupation of Nb in γ-TiAl: Beyond the Point Defect Gas Approximation

“…Microalloying with ternary elements is an effective way to improve the mechanical properties of materials. For instances, V, Mn, Zr, Nb, Sc, Mo, Ni have been reported to enhance the plasticity of TiAl [4][5][6][7][8][9]. 0.5 at.% C and Cr increase the strength and ductility of TiAl [10][11][12].…”

First-principles study to explore the possibility of inducing martensitic transformation in ordered B2 TiRu phase by alloying with Pd

“…Elastic constants of solid materials provide a link between the mechanical and dynamical behaviour 92 of crystals, and give important information about bonding characteristics at the equilibrium state 93 [39,40]. Other physical properties such as anisotropy factor, hardness, ductility and other 94 important mechanical properties can be calculated from the elastic constants.…”

“…The stability of any compound can be deduced from the heats of formation 81 enthalpy of formation Hf [37], and it is used to determine the thermodynam 82 A phase is thermodynamically stable if Hf is found to be negative, else the 83 thermodynamically stable if less negative or unstable if found to be positiv 84 property is expressed in Equation 1, 85 Elastic constants of solid materials provide a link between the mechanical and 92 of crystals, and give important information about bonding characteristics at 93 [39,40]. Other physical properties such as anisotropy factor, hardness, 94 important mechanical properties can be calculated from the elastic constants 95 constants 𝐶𝐶𝐶𝐶 𝑇𝑇𝑇𝑇 𝑖𝑖𝑖𝑖 (ij=1, 2, 3, 4, 5 and 6), forming a 6×6 symmetric tensor m 96 response of the strain to external forces that can be obtained by app 97 homogeneous deformations to a unit cell and by optimizing the internal 98 calculate the stresses [41].…”

“…According to Born-Huang's lattice dynamical theory [42,43], the mecha 103 for B2 cubic crystals can be determined by satisfying the criteria given by a 104 Equation 3. 105 Elastic constants of solid materials provide a link between the mechanical and 92 of crystals, and give important information about bonding characteristics a 93 [39,40]. Other physical properties such as anisotropy factor, hardness 94 important mechanical properties can be calculated from the elastic constant 95 constants 𝐶𝐶𝐶𝐶 𝑇𝑇𝑇𝑇 𝑖𝑖𝑖𝑖 (ij=1, 2, 3, 4, 5 and 6), forming a 6×6 symmetric tensor m 96 response of the strain to external forces that can be obtained by app 97 homogeneous deformations to a unit cell and by optimizing the interna 98 calculate the stresses [41].…”

“…Elastic constants of solid materials provide a l 92 of crystals, and give important information a 93 [39,40]. Other physical properties such a 94 important mechanical properties can be calcu 95 constants 𝐶𝐶𝐶𝐶 𝑇𝑇𝑇𝑇 𝑖𝑖𝑖𝑖 (ij=1, 2, 3, 4, 5 and 6), form 96 response of the strain to external forces 97 homogeneous deformations to a unit cell a 98 calculate the stresses [41].…”