Phase Stability, Elastic Modulus and Elastic Anisotropy of X Doped (X = Zn, Zr and Ag) Al3Li: Insight from First-Principles Calculations

In present work, the effects of alloying elements X (X = Zn, Zr and Ag) doping on the phase stability, elastic properties, anisotropy and Debye temperature of Al3Li were studied by the first-principles method. Results showed that pure and doped Al3Li can exist and be stable at 0 K. Zn and Ag elements preferentially occupy the Al sites and Zr elements tend to occupy the Li sites. All the Cij obey the mechanical stability criteria, indicating the mechanical stability of these compounds. The overall anisotropy decreases in the following order: Al23Li8Ag > Al3Li > Al23Li8Zn > Al24Li7Zr, which shows that the addition of Zn and Zr has a positive effect on reducing the anisotropy of Al3Li. The shear anisotropic factors for Zn and Zr doped Al3Li are very close to one, meaning that elastic moduli do not strongly depend on different shear planes. For pure and doped Al3Li phase, the transverse sound velocities νt1 and νt2 among the three directions are smaller than the longitudinal sound velocity νl. Moreover, only the addition of Zn is beneficial to increasing the ΘD of Al3Li among the three elements.

The Mechanical Properties and Elastic Anisotropy of η’-Cu6Sn5 and Cu3Sn Intermetallic Compounds

Full intermetallic compound (IMC) solder joints present fascinating advantages in high-temperature applications. In this study, the mechanical properties and elastic anisotropy of η’-Cu6Sn5 and Cu3Sn intermetallic compounds were investigated using first-principles calculations. The values of single-crystal elastic constants, the elastic (E), shear (G), and bulk (B) moduli, and Poisson’s ratio (ν) were identified. In addition, the two values of G/B and ν indicated that the two IMCs were ductile materials. The elastic anisotropy of η’-Cu6Sn5 was found to be higher than Cu3Sn by calculating the universal anisotropic index. Furthermore, an interesting discovery was that the above two types of monocrystalline IMC exhibited mechanical anisotropic behavior. Specifically, the anisotropic degree of E and B complied with the following relationship: η’-Cu6Sn5 > Cu3Sn; however, the relationship was Cu3Sn > η’-Cu6Sn5 for the G. It is noted that the anisotropic degree of E and G was similar for the two IMCs. In addition, the anisotropy of the B was higher than the G and E, respectively, for η’-Cu6Sn5; however, in the case of Cu3Sn, the anisotropic degree of B, G, and E was similar.

A design method for metamaterials: 3D transversely isotropic lattice structures with tunable auxeticity

A method for designing 3D transversely isotropic auxetic lattice structures is proposed. Based on it, two new auxetic structures have been designed. Systematically, their effective elastic properties are investigated computationally and analytically in all loading directions. The effective Young's moduli and Poisson's ratios within the transverse plane and those along the longitudinal direction are widely tunable by tailoring the structural geometry. Both structures exhibit transverse and longitudinal auxeticities concurrently as well as separately. The proposed auxetic structures expand the existing auxetic material space in terms of elastic anisotropy.

Residual stresses in surface layers and coatings

Methods of measurement and mechanisms of formation of residual stresses in the surface layers of metal alloys after ion nitriding, as well as in heat-shielding and refractory coatings are considered. Examples of the application of a technique based on the peculiarities of elastic anisotropy for measuring residual stresses in heterogeneous surface layers, for which the standard technique of diffraction tensometry “sin2Ψ” is not applicable, are given.

Alloying and magnetic disordering effects on the phase stability of Co2 Y Ga (Y =Cr, V, and Ni) alloys: A first-principles study

The alloying and magnetic disordering effects on the site occupation, elastic property, and phase stability of Co2 YGa (Y=Cr, V, and Ni) shape memory alloys are systematically investigated by using the first-principles exact muffin-tin orbitals method. It is shown that with increasing the magnetic disordering degree (y), their tetragonal shear elastic constant C' ((C 11 - C 12)/2) of the L21 phase decreases whereas the elastic anisotropy (A) increases, and upon tetragonal distortions the cubic phase gets more and more unstable. Co2CrGa and Co2VGa alloys with y ≥ 0.2 thus can show the martensitic transformation (MT) from L21 to D022 as well as Co2NiGa. In off-stoichiometric alloys, the site preference is controlled by both the alloying and magnetic effects. At the FM state, the excess Ga atom always tends to take the Y sublattice, whereas the excess Co atom favors the Y site when Y=Cr, and the excess Y atom prefers the Co site when Y=Ni. The Ga-deficient Y=V alloys can occur the MT also at the FM state by means of Co or V doping, and the MT temperature (T M ) should increase with their addition. In the corresponding FM Y=Cr alloys, nevertheless, with Co or Cr substituting for Ga, the reentrant MT (RMT) from D022 to L21 is promoted and then T M for the RMT should decrease. The alloying effect on the MT of these alloys is finally well explained by means of the Jahn-Teller effect at the paramagnetic (PM) state. At the FM state, it may originate from the competition between the austenite and martensite about their strength of the covalent banding between Co and Ga as well as Y and Ga.