Related papers: Simulation of structural phase transitions in NiTi
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics…
A Wigner crystal formed with trapped ion can undergo structural phase transition, which is determined only by the mechanical conditions on a classical level. Instead of this classical result, we show that through consideration of quantum…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We use phase field simulations to study composites made of two different ferroelastics (e.g., two types of martensite). The deformation of one material due to a phase transformation can elastically affect the other constituent and induce it…
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…
The frequency dependence of dynamical conductivity of the quasi-one-dimensional structures with hydrogen bonds is studied on the basis of pseudospin-electron model. It takes into account the proton-electron interaction, external…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
We employ matrix product state simulations to study energy transport within the non-integrable regime of the one-dimensional $\mathbb{Z}_3$ chiral clock model. To induce a non-equilibrium steady state throughout the system, we consider open…
Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…
Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a structural transition associated with a lattice `breathing' mode. Using model considerations and first-principles calculations, we present a theory of…
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…
We have performaed molecular dynamics simulations of Fe(80)Ni(20) alloys using an inter-atomic potential of the EAM-type which allows the simulation of the martensite-austenite transition. We present results, showing the development of an…
It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase transitions and associated critical phenomena. Here we…
The fracture behavior of brittle and ductile materials can be strongly influenced by thermal fluctuations, especially in micro- and nano-devices as well as in rubberlike and biological materials. However, temperature effects, in particular…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…