Related papers: Classical potential describes martensitic phase tr…
Based on original investigations into the stages of nucleation and growth of martensite, a consideration has been given to dynamic models of formation of martensite plates with a fine structure of transformation twins, which are compatible…
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Shape memory effect associated with martensitic transformations is of the rapidly developing field in nanotechnologies, where industrial use of systems established on that effect provide greater flexibility on the nano-devices fabrication…
We explore the classical dynamics of two interacting rotating dipoles that are fixed in the space and exposed to an external homogeneous electric field. Kinetic energy transfer mechanisms between the dipoles are investigated varying both…
We report a detailed numerical investigation of a recently introduced two dimensional model for square-to-rectangle martensitic transformation that explains several unusual features of the martensitic transformation. This model includes…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
We investigated the effects of uniaxial stress on the pressure-induced alpha-to-omega transition in pure titanium (Ti) by means of angle dispersive x-ray diffraction in a diamond-anvil cell. Experiments under four different pressure…
We develop a new model for phase transformation kinetics in metals by generalizing the Levitas-Preston (LP) phase field model of martensite phase transformations (see Levitas and Preston (2002a,b); Levitas, Preston and Lee (2003)) to…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
The prototypical $\alpha\to\omega$ phase transition in zirconium is an ideal test-bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is…
Triply periodic minimal surfaces (TPMS) are discovered to conform to surfaces of given charge density distributions embedded in crystals [Z. Kristallogr. \textbf{170}, 138 (1985)]. Based on our previous work [Phys. Rev. Mater. \textbf{9},…
Using the mapping of the Fokker-Planck description of classical stochastic dynamics onto a quantum Hamiltonian, we argue that a dynamical glass transition in the former must have a precise definition in terms of a quantum phase transition…
One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating…
This paper presents a comparative study between two micro-macro modeling approaches to simulate stress-induced martensitic transformation in shape memory alloys (SMA). One model is a crystal plasticity based model and the other describes…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
This article provides an accessible illustration of the measurement approach to the study of the quantum-classical transition suitable for beginning graduate students. As an example, we apply it to a quantum system with a general quadratic…
We investigate dynamic properties of inhomogeneous nano-materials, which appear in analytical descriptions typically as series of $\delta$-functions with corresponding Gibbs weights. We focus on observables relevant for transport theories…
Structural martensitic transformations enable various applications, which range from high stroke actuation and sensing to energy efficient magnetocaloric refrigeration and thermomagnetic energy harvesting. All these emerging applications…
Phase transitions between crystalline solids occur either through the nucleation and growth mechanism, a process that is slow and destructive or through the diffusion-less and order preserving Martensitic route. In both organic and…