Related papers: Classical potential describes martensitic phase tr…
The martensitic {\alpha} --> {\omega} transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of…
An isotropic interaction potential for classical particles is devised in such a way that the crystalline ground state of the system changes discontinuously when some parameter of the potential is varied. Using this potential we model…
We propose a new direct mechanism for the pressure driven alpha to omega martensitic transformation in pure titanium. A systematic algorithm enumerates all possible mechanisms whose energy barriers are evaluated. A new, homogeneous…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the…
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
To study martensitic phase transformation we use a micromechanical model based on statistical mechanics. Employing lattice Monte-Carlo simulations and realistic material properties for shape-memory alloys (SMA), we investigate the combined…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
Kinetics of polymorphous "gamma"-"alfa" transformation in Fe is studied numerically within a model taking into account both lattice and magnetic degrees of freedom, based on first-principle calculations of the total energy for different…
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…
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…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
A three-dimensional phase-field model is proposed for simulating the magnetic martensitic phase transformation. The model considers a paramagnetic cubic austenite to ferromagnetic tetragonal martensite transition, as it occurs in magnetic…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
Let $\phi:X\to \mathbb R$ be a continuous potential associated with a symbolic dynamical system $T:X\to X$ over a finite alphabet. Introducing a parameter $\beta>0$ (interpreted as the inverse temperature) we study the regularity of the…
Phase transition is a fundamental phenomenon in condensed matter physics, in which states of matter transform to each other with various critical behaviors under different conditions. The magnetic martensitic transformation features…