No Arabic abstract
In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys, it is important to establish predictive design strategies and use computation-aided methods. In the present work, we demonstrated the density functional theory calculations informed design routes for realizing transformation-induced plasticity (TRIP) and twinning-induced plasticity (TWIP) in Cr-Co-Ni medium entropy alloys (MEAs). We systematically studied the effects of magnetism and chemical composition on the generalized stacking fault energy surface (gamma-surface) and showed that both chemistry and the coupled magnetic state strongly affect the gamma-surface, consequently, the primary deformation modes. Based on the calculated effective energy barriers for the competing deformation modes, we constructed composition and magnetism dependent deformation maps at both room and cryogenic temperatures. Accordingly, we proposed various design routes for achieving desired primary deformation modes in the ternary Cr-Co-Ni alloys. The deformation mechanisms predicted by our theoretical models are in nice agreement with available experimental observations in literature. Furthermore, we fabricated two non-equiatomic Cr-Co-Ni MEAs possessing the designed TWIP and TRIP effects, showing excellent combinations of tensile strength and ductility.
We have investigated the plastic deformation properties of non-equiatomic single phase Zr-Nb-Ti-Ta-Hf high-entropy alloys from room temperature up to 300 {deg}C. Uniaxial deformation tests at a constant strain rate of 10$^{-4}$ s$^{-1}$ were performed including incremental tests such as stress-relaxations, strain-rate- and temperature changes in order to determine the thermodynamic activation parameters of the deformation process. The microstructure of deformed samples was characterized by transmission electron microscopy. The strength of the investigated Zr-Nb-Ti-Ta-Hf phase is not as high as the values frequently reported for high-entropy alloys in other systems. We find an activation enthalpy of about 1 eV and a stress dependent activation volume between 0.5 and 2 nm$^3$. The measurement of the activation parameters at higher temperatures is affected by structural changes evolving in the material during plastic deformation.
High-entropy alloys (HEAs) are solid solutions of multiple elements with equal atomic ratios which present an innovative pathway for de novo alloy engineering. While there exist extensive studies to ascertain the important structural aspects governing their mechanical behaviors, elucidating the underlying deformation mechanisms still remains a challenge. Using atomistic simulations, we probe the particle rearrangements in a yielding, model HEA system to understand the structural origin of its plasticity. We find the plastic deformation is initiated by irreversible topological fluctuations which tend to spatially localize in regions termed as soft spots which consist of particles actively participating in slow vibrational motions, an observation strikingly reminiscent of nonlinear glassy rheology. Due to the varying local elastic moduli resulting from the loss of compositional periodicity, these plastic responses exhibit significant spatial heterogeneity and are found to be inversely correlated with the distribution of local electronegativity. Further mechanical loading promotes the cooperativity among these local plastic events and triggers the formation of dislocation loops. As in strained crystalline solids, different dislocation loops can further merge together and propagate as the main carrier of large-scale plastic deformation. However, the energy barriers located at the spatial regions with higher local electronegativity severely hinders the motion of dislocations. By delineating the transient mechanical response in terms of atomic configuration, our computational findings shed new light on understanding the nature of plasticity of single-phase HEA.
We demonstrate by means of fully relativistic first principles calculations that, by substitution of Fe by Cr, Mn, Co, Ni or Cu in FePt-L10 bulk alloys, with fixed Pt content, it is possible to tune the magnetocrystalline anisotropy energy by adjusting the content of the non-magnetic species in the material. The changes in the geometry due to the inclusion of each element induces different values of the tetragonality and hence changes in the magnetic anisotropy and in the net magnetic moment. The site resolved magnetic moments of Fe increase with the X content whilst those of Pt and X are simultaneously reduced. The calculations are in good quantitative agreement with experimental data and demonstrate that models with fixed band structure but varying numbers of electrons per unit cell are insufficient to describe the experimental data for doped FePt-L10 alloys.
Neural populations exposed to a certain stimulus learn to represent it better. However, the process that leads local, self-organized rules to do so is unclear. We address the question of how can a neural periodic input be learned and use the Differential Hebbian Learning framework, coupled with a homeostatic mechanism to derive two self-consistency equations that lead to increased responses to the same stimulus. Although all our simulations are done with simple Leaky-Integrate and Fire neurons and standard Spiking Time Dependent Plasticity learning rules, our results can be easily interpreted in terms of rates and population codes.
We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the ferromagnetic body centered cubic (bcc) phase to the paramagnetic face centered cubic (fcc) phase. The relatively high average magnetic moment of $sim1.4mu_{B}$/atom predicted at the transition suggests that stainless steel potentially can present a magnetocaloric effect strong enough to make these alloys good candidates for refrigeration applications operating at and around room temperature.