Qing-Miao Hu

Super-elastic titanium alloy with unstable plastic deformation

Here we report a non-toxic β-type titanium alloy exhibiting unstable elastic and plastic deformation behavior. Elastic instability leads to remarkable elastic softening, i.e., the decrease of incipient Young’s modulus with slight pre-straining. In spite of partial recovery during room-temperature aging, a stable modulus of 33GPa matching that of human bone can be maintained. Plastic instability causes highly-localized deformation which is very effective in grain refinement but contributes little to strength. We thus obtain soft nanostructured metallic materials (NMMs): The flow stress increases by only ∼5.5% as coarse grains are reduced to below 50nm, in contrast with several times increase for previously-reported NMMs.

Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations

The alloying effects of Nb, Zr, and/or Sn on the phase stability and elastic properties of Ti are investigated by using a first-principles method. Our calculation results indicate that a carefully designed Ti-Nb-Zr-Sn system can be a good candidate for low modulus biomedical materials. We find that the well-known correlation between the e/a ratio and both elastic and phase stabilities for Ti alloyed with transition metal elements breaks down for the Ti-Sn alloy.

Surface properties of 3d transition metals

Using the projector augmented wave method within density functional theory, we present a systematic study of the layer relaxation, surface energy and surface stress of 3d transition metals. Comparing the calculated trends for the surface energy and stress with those obtained for 4d and 5d metals we find that magnetism has a significant effect on the surface properties. Enhanced surface magnetic moments decrease the size of the surface relaxation, lower the surface energy and surface stress, leading to compressive stress in Cr and Mn.

Generalized stacking fault energy of gamma-Fe

We investigate the generalized stacking fault energy (-surface) of paramagnetic -Fe as a function of temperature. At static condition, the face-centred cubic (fcc) lattice is thermodynamically unstable with respect to the hexagonal close-packed lattice, resulting in a negative intrinsic stacking fault energy (ISF). However, the unstable stacking fault energy (USF), representing the energy barrier along the -surface connecting the ideal fcc and the intrinsic stacking fault positions, is large and positive. The ISF is calculated to have a strong positive temperature coefficient, while the USF decreases monotonously with temperature. According to the recent plasticity theory, the overall effect of temperature is to move paramagnetic fcc Fe from the stacking fault formation regime ( K) towards maximum twinning ( K) and finally to a dominating full-slip regime ( K). Our predictions are discussed in connection with the available experimental observations.

Predicting hardness of covalent/ionic solid solution from first-principles theory

We introduce a hardness formula for the multicomponent covalent and ionic solid solutions. This expression is tested on nitride spinel materials A(3)N(4) (A=C,Si,Ge) and applied to titanium nitrogen carbide (TiN(1-x)C(x) with 0 <= x <= 1), off-stoichiometric transition-metal nitride (TiN(1-x) and VN(1-x) with x <= 0.25), and B-doped semiconductors (C(1-x)B(x), Si(1-x)B(x), and Ge(1-x)B(x) with x <= 0.1). In all cases, the theoretical hardness is in good agreement with experiments.

Bonding characteristics of micro-alloyed B2 NiAl in relation to site occupancies and phase stability

A recently developed mean-field model has been combined with first principles calculations of binding energy to investigate the site occupancies of micro-alloying elements and vacancies in NiAl as well as the stability of the micro-alloyed B2 phase with respect to disordering and second-phase formation. The theoretical results suggest that the transition metal elements in the same row of the periodic table increasingly tend to the Ni sublattice with increasing atomic number. Micro-alloying addition tends to decrease the vacancy concentration of NiAl alloys. Alloying with X that substitutes for Ni is predicted to have the sides of its solubility lobe parallel to the Ni-X side of the isotherm, but parallel to the Al-X side if X substitutes for Al. Micro-alloying was shown to raise the ordering temperature of the B2 phase over the corresponding binary alloy, in contrast with the effect of vacancies. Alloying effects on ordering temperature and the formation of point defects appear independent of the site substitution behaviour, and are less significant for 3d than for 4d and 5d transition metal elements

Elastic constants of random solid solutions by SQS and CPA approaches : the case of fcc Ti-Al

Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti(1-x)Al(x) (0 ≤ x ≤ 1) alloy as an example of systems with components showing different electronic structures and bonding characteristics. For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively. We show that the predicted trends of the VASP-SQS and EMTO-CPA parameters against composition are in good agreement with each other. The energy associated with the LLD increases with x up to x = 0.625 ~ 0.750 and drops drastically thereafter. The influence of the LLD on the lattice constants and C12 elastic constant is negligible. C11 and C44 decrease after atomic relaxation for alloys with large LLD, however, the trends of C11 and C44 are not significantly affected. In general, the uncertainties in the elastic parameters associated with the symmetry lowering turn out to be superior to the differences between the two techniques including the effect of LLD.

The effect of long-range order on the elastic properties of Cu3Au

Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice parameters and single-crystal elastic constants are calculated for different partially ordered structures ranging from the fully ordered L1(2) to the random face centered cubic lattice. It is shown that the theoretical elastic constants follow a clear trend with the degree of chemical order: namely, C(11) and C(12) decrease, whereas C(44) remains nearly constant with increasing disorder. The present results are in line with the experimental findings that the impact of the chemical ordering on the fundamental elastic parameters is close to the resolution of the available experimental and theoretical tools.

Ab initio prediction of the mechanical properties of alloys : The case of Ni/Mn-doped ferromagnetic Fe

First-principles alloy theory, formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc) Fe1-xMx alloys (M = Mn or Ni, 0 slip system, respectively. Nickel is found to produce larger effect on the planar fault energies than Mn. The semiempirical ductility criteria by Rice and Pugh consistently predict that Ni enhances the ductility of Fe but give contradictory results in the case of Mn doping. The origin of the discrepancy between the two criteria is discussed and an alternative measure of the ductile-brittle behavior based on the theoretical cleavage strength and single-crystal shear modulus G{110} is proposed.

Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

Most of the engineering materials are alloys (solid solutions) and inevitably contain some impurities or defects such as vacancies. However, theoretical predictions of the hardness of this kind of materials have rarely been addressed in literature. In this paper, a hardness formula for multicomponent covalent solid solution is proposed based on the work of Simůnek and Vackař [Phys. Rev. Lett. 96, 085501 (2006)]. With this formula, the composition dependence of the hardness is investigated for titanium nitrogencarbide (TiN1−xCx), off-stoichiometric transition-metal nitrides (TiN1−x and VN1−x), and B-doped semiconductors. The predicted hardness is in good agreement with experiments. To investigate the most frequently quoted correlation between hardness and elastic modulus, the elastic moduli of the systems involved in this paper have also been calculated. The results show that the elastic moduli cannot be used for rigorous predictions of the hardness of the solid solutions.