Design of Multicomponent Alloys with Single C14 Laves Phase for Hydrogen Storage assisted by Computational Thermodynamic

Design methods with predictive properties modelling are paramount tools to explore the vast compositional field of multicomponent alloys. The applicability of an alloy as a hydrogen storage media is governed by its pressure-composition-temperature (PCT) diagram. Therefore, the prediction of PCT diagrams for multicomponent alloys is fundamental to design alloys with optimized properties for hydrogen storage applications. In this work, a strategy to design single C14-type Laves phase multicomponent alloys for hydrogen storage assisted by computational thermodynamic is presented. Since electronic and geometrical factors play an important role in the formation and stability of multicomponent Laves phase, valence electron concentration (VEC), atomic radius ratio (r_A/r_B), and atomic size mismatch (δ) are initially considered to screen a high number of compositions and find alloy systems prone to form Laves phase structure. Then, CALPHAD method was employed to find 142 alloys of the (Ti, Zr or Nb)(Cr, Mn, Fe, Co, Ni, Cu, or Zn)2 system predicted to crystallize as single C14 Laves phase structure. In addition, we present a thermodynamic model to calculate PCT diagrams of C14 Laves phase alloys based solely on the alloy’s composition. In this work, the entropy and enthalpy of hydrogen solution in the C14 Laves phase were modelled considering that hydrogen solid solution occurs only at the A2B2-type interstitial sites of the C14 Laves phase structure. Experimental pressure-composition-isotherm (PCI) diagrams of six C14 Laves phase alloys were compared against the calculated ones resulting in a good prediction capability. Therefore, the room temperature PCI diagrams of 142 single C14 Laves phase multicomponent alloys were calculated. The results show that single C14 Laves phase multicomponent alloys within a wide range of equilibrium pressure at room temperature can be obtained, being promising candidates for different hydrogen storage applications, such as room temperature tanks, hybrid tanks and Ni-metal hydrides batteries.

Modeling of Rolling Force for Thick Plate of Multicomponent Alloys and Its Application on Thickness Prediction

During the rolling process of thick plate, the nonlinear specific plastic power that derived from the non-linear Mises yield criterion is difficult to be integrated, which has restricted the establishment of a rolling force model. To solve this problem, a new yield criterion is firstly established, and then used to derive a linear specific plastic power. Meanwhile, a kinematically admissible velocity field whose horizontal velocity component obeys the Logistic function is proposed to describe the metal flow of the deformed plate. On these bases, the rolling energy items including the internal deformation power of the deformed body, friction power on the contact surface, and shear power on the entry and exit sections are integrated successively, and the rolling force model is established. It is proved that the model can predict the rolling force well when compared with the actual data of multicomponent alloys. Besides, the formula for predicting the outlet thickness is ultimately given upon this derived model, and a good agreement is also found between the predicted values and the actual ones, since the absolute errors between them are within 0.50 mm.

Review of alloys developed using the entropy approach

This paper provides a review of studies on the development and characterization of high-entropy alloys (HEAs). It is structured in the following way. Alloys’ design strategy based on entropy approach. Expectations and modern perceptions. This section describes the initial principles of multicomponent alloys design which provide stable structure and mechanical properties. It is noted that the role of high mixing entropy in the formation of disordered solid solutions and the suppression of the brittle intermetallic phases formation have been significantly reconsidered over time. Currently, obtaining a single-phase solid solution structure is not the main requirement for HEAs. The composition of HEAs. This section describes some typical multicomponent alloys having different elemental compositions. It is shown, that at present time the most studied alloys are based on 3-d transition elements. Using alloys of this group the possibility of providing both high and low values of strength and ductility is shown. Fabrication methods of HEAs. This section describes the methods for the fabrication of high-entropy alloys. It is noted that the most commonly used methods are based on the melting of the initial materials and its subsequent crystallization. Such methods of HEAs fabrication as powder metallurgy, magnetron sputtering, self-propagating high-temperature synthesis, melt spinning, and diffusion welding are also discussed. Structure of HEAs. This section provides the data on HEAs possessing multiphase structure and containing fine nanosized precipitates. Besides, the studies in which HEAs have been obtained in the form of metallic glasses, carbides, oxides, and borides are reviewed. The factors that can affect the structural state of the multicomponent alloys are discussed. The ambiguity of opinions of different research groups is noted. Properties of HEAs. This section mainly concentrates on the mechanical properties of HEAs. However, some other promising properties of HEAs like high wear resistance and reduced diffusivity are also discussed. Plastic deformation of HEAs. This section describes the evolution of the structure and properties of HEAs caused by thermal and mechanical processing. Characterization methods of HEAs. This section lists the characterization techniques, which are most frequently used to study HEAs. The structure of these alloys is mainly studied by scanning electron microscopy, transmission electron microscopy, energy-dispersive X-ray spectroscopy, and optical microscopy. The methods for properties measurements are also briefly reviewed. Application of HEAs. This section describes the promising fields of HEAs application. It can be utilized in the aerospace, aircraft, and nuclear industries as well as for car manufacturing, austoelectronics, and in the design of microwave devices. Russian-language publications on HEAs. This section lists the studies, published in the Russian language as well as the thesis, done in Russian universities.