Related papers: Atomistic simulation of martensite microstructural…
The diversity of mesostructures formed in steel at cooling from a high-temperature austenite ("gamma") phase is determined by the interplay of shear reconstructions of crystal lattice and diffusion of carbon. Combining first-principles…
Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic…
The effect of the film thickness and temperature on structural phase transformations in infinite films of bcc zirconium with (001) crystallographic orientation is studied by the molecular dynamics method with a many-body potential of…
The hydrostatic pressure is expected to be an effective knob to tune the magnetostructural phase transitions of hexagonal MMX alloy. In this study, magnetization measurements under hydrostatic pressure were performed on a MMX martensitic…
In this paper we introduce a 3D phenomenological model for shape memory behavior, accounting for: martensite reorientation, asymmetric response of the material to tension/compression, different kinetics between forward and reverse phase…
This work generalizes our previous works on fcc-bcc martensitic transformations to the larger family of transformations in the fcc-bcc-hcp system and to fcc-fcc mechanical twinning. The analytical expressions of the atomic displacements and…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
We calculate analytically the phase diagram of a two-dimensional square crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic lattice model that allows for defect…
Structural phase transitions are governed by the underlying atomic transformation mechanism; martensitic transformations can be separated into strain and shuffle components. A systematic pathway generation and sorting algorithm is presented…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
The phenomenological theory of martensite crystallography (PTMC) developed in the 1950s explains the main crystallographic and microstructural features of martensite in shape memory alloys, such as the habit planes of bi-variant laminate…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
In piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
Processes involving severe plastic deformations (SPD) and phase transformations and chemical reactions (PTs/CRs) under high pressures are widespread for obtaining new nanostructured phases and their processing, mechanochemical synthesis,…
The kinetics of phase transformations at cooling of carbon steel in dependence on the temperature of preliminary annealing T$_{an}$ is studied. It is shown that the cooling from T$_{an}$ > A$_3$ (i. e. above the temperature of ferrite…
In this paper, we present an experimental study on plastic deformation and damage of polycrystalline pure Ti, as well as modeling of the observed behavior. From the mechanical characterization data, it can be concluded that the material…
Single crystalline bismuth (Bi) is known to have a peculiar electronic structure which is very close to the topological phase transition. The modification of the surface states of Bi depending on the temperature are revealed by…
When a metal is loaded mechanically at high temperatures, i.e. above 300 $^o$C, its grain microstructure evolves due to multiple physical mechanisms. Two of which are the curvature-driven migration of the grain boundaries due to increased…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…