Related papers: Simulation of structural phase transitions in NiTi
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
Contactless, laser-based resonant ultrasound spectroscopy was utilized to monitor changes in elastic properties in single-crystalline NiTi shape memory alloy. It was observed that the elastic behavior of the temperature-induced B19$^\prime$…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
Based directly on the microscopic lattice dynamics, a simple high temperature expansion can be devised for non-equilibrium steady states. We apply this technique to investigate the disordered phase and the phase diagram for a driven bilayer…
The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…
We review the non-zero temperature relaxational dynamics of quantum systems near a zero temperature, second-order phase transition. We begin with the quantum Ising chain, for which universal and exact results for the relaxation rates can be…
The martensitic transformation in NiTi-based Shape Memory Alloys (SMAs) provides a basis for shape memory effect and superelasticity, thereby enabling applications requiring solid-state actuation and large recoverable shape changes upon…
The charge density wave phase transition of 1T-TiSe2 is studied by angle-resolved photoemission over a wide temperature range. An important chemical potential shift which strongly evolves with temperature is evidenced. In the framework of…
We investigate the structural and magnetic phase transitions in EuTi1-xNbxO3 with synchrotron powder X-ray diffraction (XRD), resonant ultrasound spectroscopy (RUS), and magnetization measurements. Upon Nb-doping, the Pm-3m to I4/mcm…
We analyze the free energy and construct the Gibbs-KMS states for a class of quantum lattice systems, at low temperatures and when the interactions are almost diagonal in a suitable basis. We study systems with continuous symmetry, but our…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
X-ray and neutron powder diffraction data as a function of temperature are analyzed for the colossal dielectric constant material CaCu3Ti4O12. The local structure is studied using atomic pair distribution function analysis. No evidence is…
We comment on zero- and low-temperature structural phase transitions, expecting that these comments might be relevant not only for this structural case. We first consider a textbook model whose classical version is the only model for which…
The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
Nickelate materials offer diverse functionalities for energy and computing applications. Lithium nickel oxide (LiNiO$_2$) is an archetypal layered nickelate, but the electronic structure of this correlated material is not yet fully…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…