No Arabic abstract
MnMX (M = Co or Ni, X = Si or Ge) alloys, experiencing structural transformation between Ni2In-type hexagonal and TiNiSi-type orthorhombic phases, attract considerable attention due to their potential applications as room-temperature solid refrigerants. Although lots of studies have been carried out on how to tune this transformation and obtain large entropy change in a wide temperature region, the crystallography of this martensitic transformation is still unknown. The biggest obstacle for crystallography investigation is to obtain a bulk sample, in which hexagonal and orthorhombic phases coexist, because the MnMX alloys will fragment into powders after experiencing the transformation. For this reason, we carefully tune the transformation temperature to be slightly below 300 K. In that case, a bulk sample with small amounts of orthorhombic phases distributed in hexagonal matrix is obtained. Most importantly, there are no cracks between the two phases. It facilities us to investigate the microstructure using electron microscope. The obtained results indicate that the orientation relationship between hexagonal and orthorhombic structures is [4-2-23]h//[120]o & (01-10)h//(001)o and the habit plane is {-2113.26}h. WLR theory is also adopted to calculate the habit plane. The calculated result agrees well with the measured one. Our work reveals the crystallography of hexagonal-orthorhombic transformation for the first time and is helpful for understanding the transformation-associated physical effects in MnMX alloys.
Using classical molecular dynamics simulations, we study austenite to ferrite phase transformation in iron, focusing on the role of interface morphology. We compare two different morphologies; a textit{flat} interface in which the two phases are joined according to Nishiyama-Wasserman orientation relationship vs. a textit{ledged} one, having steps similar to the vicinal surface. We identify the atomic displacements along a misfit dislocation network at the interface leading to the phase transformation. In case of textit{ledged} interface, stacking faults are nucleated at the steps, which hinder the interface motion, leading to a lower mobility of the inter-phase boundary, than that of flat interface. Interestingly, we also find the temperature dependence of the interface mobility to show opposite trends in case of textit{flat} vs. textit{ledged} boundary. We believe that our study is going to present a unified and comprehensive view of martensitic transformation in iron with different interface morphology, which is lacking at present, as textit{flat} and textit{ledged} interfaces are treated separately in the existing literature.
The onset and kinetics of martensitic transformations are controlled by impurities trapped during the transformation. For the alpha to omega transformation in Ti, ab initio methods yield the changes in both the relative stability of and energy barrier between the phases. Using the recently discovered transformation pathway, we study interstitial O, N, C; substitutional Al and V; and Ti interstitials and vacancies. The resulting microscopic picture explains the observations, specifically the suppression of the transformation in A-70 and Ti-6Al-4V titanium alloys.
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially interesting for thermoelectric applications. The screening of the stable non-metallic compounds required for such applications is obtained by calculating their electronic structure by DFT methods. In a first part, the study of the density of states at the Fermi level of well-known chemical elements and binary compounds allows to empirically optimize the selection criteria between metals and non-metals. In a second part, the TiNiSi structure-type is used as a case-study through the investigation of 570 possible compositions. This screening method leads to the selection of 12 possible semiconductors. For these selected compounds, their Seebeck coefficient and their lattice thermal conductivity are calculated in order to identify the most interesting one. TiNiSi, TaNiP or HfCoP could thus be compounds worth an experimental investigation.
This papers deals with overall phase transformation kinetics. The Fokker-Planck type equation is derived from the generalized nucleation theory proposed by Binder and Stauffer. Existence of the steady state solution is shown by a method based on the mean value theorem of differential calculus. From the analysis of asymptotic behavior of the Fokker-Planck type equation it is known that the number of clusters having the critical size increases with time in the case of constant driving force. On the basis of the present study on overall phase transformation kinetics a simple method for analyzing experimental phase transformation curves was proposed.
We propose a mathematical description of crystal structure: underlying translational periodicity together with the distinct atomic positions up to the symmetry operations in the unit cell. It is consistent with the international table of crystallography. By the Cauchy-Born hypothesis, such a description can be integrated with the theory of continuum mechanics to calculate a derived crystal structure produced by solid-solid phase transformation. In addition, we generalize the expressions for orientation relationship between the parent lattice and the derived lattice. The derived structure rationalizes the lattice parameters and the general equivalent atomic positions that assist the indexing process of X-ray diffraction analysis for low symmetry martensitic materials undergoing phase transformation. The analysis is demonstrated in a CuAlMn shape memory alloy. From its austenite phase (L2_1 face-centered cubic structure), we identify that the derived martensitic structure has the orthorhombic symmetry Pmmm with derived lattice parameters a_dv = 4.36491 AA, b_dv = 5.40865 AA and c_dv = 4.2402 AA, by which the complicated X-ray Laue diffraction pattern can be well indexed, and the orientation relationship can be verified.