Related papers: Computing ternary liquid phase diagrams: Fe-Cu-Ni
The liquid and crystal phase of a single-component Fermi gas with dipolar interactions are investigated using quantum Monte Carlo methods in two spatial dimensions and at zero temperature. The dipoles are oriented by an external field…
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…
Gauge/gravity duality applied to strongly interacting systems at finite density predicts a universal intermediate energy phase to which we refer as a semi-local quantum liquid. Such a phase is characterized by a finite spatial correlation…
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…
A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations.…
We study Fermi-Hubbard models with kinetically constrained dynamics that conserves both total particle number and total center of mass, a situation that arises when interacting fermions are placed in strongly tilted optical lattices.…
We present results on the QCD phase diagram for mu_B <= pi T. Our simulations are performed with an imaginary chemical potential mu_I for which the fermion determinant is positive. On an 8^3 x 4 lattice with 2 flavors of staggered quarks,…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
We derive Tsallis entropy, Sq, from universal thermostat independence and obtain the functional form of the corresponding generalized entropy-probability relation. Our result for finite thermostats interprets thermodynamically the subsystem…
The phase diagram of the model of spinless fermions with repulsive nearest neighbour interaction is calculated analytically on a hypercubic lattice in infinite dimensions $(d\to \infty)$. In spite of its simplicity the model displays a rich…
The method of the quantum kinetic equation is applied to the problem of renormalization of the conductivity of normal metals by gauge electron-electron interactions. It is shown that in the three-dimensional case the relativistic…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
We study a simple model of a nematic liquid crystal made of parallel ellipsoidal particles interacting via a repulsive Gaussian law. After identifying the relevant solid phases of the system through a careful zero-temperature scrutiny of as…
Gibbs energy representations for ice III, V and VI are reported. These were constructed using new measurements of volumes at high pressure over a range of low temperatures combined with calculated vibrational energies grounded in…
In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
We investigate color superfluidity and trimer formation in resonantly interacting SU(3) Fermi gases with a finite interaction range. The finite range is crucial to avoid the Thomas collapse and treat the Efimov effect occurring in this…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
A method based on the Gibbs' adsorption isotherm is developed to calculate the decrease in interfacial free energy resulting from solute segregation at an internal interface, built on measured concentration profiles. Utilizing atom-probe…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…