Related papers: Simulation of structural phase transitions in NiTi
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
Recent experimental data on the diffusion coefficient of carbon in alpha-iron below liquid nitrogen temperature (LNT) question the classical approach to the observed temperature dependence. As the temperature is lowered below LNT, the…
Nanoporous metals or nanofoams are a promising material class that is considered for sensing, actuation, and catalysis. To date, they mostly based on simple noble metals such as nanoporous gold, which exhibit peculiar stress-strain response…
We develop a numerical method to study the dynamics of a two-component atomic Fermi gas trapped inside a harmonic potential at temperature T well below the Fermi temperature Tf. We examine the transition from the collisionless to the…
Driven non-equilibrium structural phase transformation has been probed using time varying resistance fluctuations or noise. We demonstrate that the non-Gaussian component (NGC) of noise obtained by evaluating the higher order statistics of…
A theoretical study on low-temperature structural phase transitions is presented, in which both phonon-like and relaxation order-parameter dynamics are contemplated. While the first limiting case has been considered previously, the second…
Molecular dynamics simulation of Al/Ni multilayered foils reveals a range of different reaction pathways depending on the temperature of the reaction. At the highest temperatures Fickian interdiffusion dominates the intermixing process. At…
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 shape memory behavior of a NiTi nanoparticle is analyzed by molecular dynamics simulations. After a detailed description of the equilibrium structures of the used model potential, the multi variant martensitic ground state, which…
Tackling the low-temperature fate of supercooled liquids is challenging due to the immense timescales involved, which prevent equilibration and lead to the operational glass transition. Relating glassy behaviour to an underlying,…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…
The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…
Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…
The rich phase diagram of bulk Pr$_{1-x}$Ca$_{x}$MnO$_3$ resulting in a high tunability of physical properties gave rise to various studies related to fundamental research as well as prospective applications of the material. Importantly, as…
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a…
After nearly half a century of research into the bias temperature instability (BTI), two classes of models have emerged as the strongest contenders: one class of models, the reaction-diffusion models, is built around the idea that hydrogen…
The magnetic and structural transformations in the nickel crystal within the temperature range 470 < T< 631 K is studied on the basis of general phenomenological theory of spin-orbit phase transitions. A new phase transition at Tls \approx…
Phase transitions of small isolated systems are signaled by the shape of the caloric equation of state e^*(T), the relationship between the excitation energy per nucleon e^* and temperature. In this work we compare the experimentally…