The phase diagram of water has been calculated from the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence lines were traced out using the Gibbs–Duhem integration method, once having calculated the free energies of the liquid and solid phases in the quantum limit,...

In anisotropic or layered superconductors thermal fluctuations as well as impurities induce a van der Waals (vdW) attraction between flux lines, as has recently been shown by Blatter and Geshkenbein in the thermal case [Phys. Rev. Lett. 77, 4958 (1996)] and by Mukherji and Nattermann in the disorder dominated case [Phys. Rev. Lett. 79, 139 (1997)]. This attraction together with the entropic or ...

The phase diagram of water has been calculated from the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence lines were traced out using the Gibbs-Duhem integration method, once having calculated the free energies of the liquid and solid phases in the quantum limit,...

We discuss the derivation and interpretation of a generalized surface phase diagram, based on first-principles density-functional calculations. Applying the approach to hydrogenated GaN surfaces, we find that the Gibbs free energies of relevant reconstructions strongly depend on temperature and pressure. Choosing chemical potentials as variables results in a phase diagram that provides immediat...

We present first-principles calculations for the atomic structure and energetics of hydrogenated GaN~0001! surfaces. The geometry of the most relevant surface reconstructions is discussed in detail. Finite-temperature effects are included through calculations of the Gibbs free energy and the stability of various surface reconstructions is analyzed in terms of a generalized surface phase diagram...

Background: Proteins of various compositions are required by organisms inhabiting different environments. The energetic demands for protein formation are a function of the compositions of proteins as well as geochemical variables including temperature, pressure, oxygen fugacity and pH. The purpose of this study was to explore the dependence of metastable equilibrium states of protein systems on...

In isolated bimetallic nanoscale systems the limit amount of matter and surface-induced size effects can change the thermodynamics of first-order phase transformation. In this paper we present theoretical modification of Gibbs free energy concept describing first-order phase transformation of binary alloyed nanoparticles taking into account size effects as well as depletion and hysteresis effec...

Chessboard estimates are one of the standard tools for proving phase coexistence in spin systems of physical interest. In this note we show that the method not only produces a point in the phase diagram where more than one Gibbs states coexist, but that it can also be used to rule out the existence of shift-ergodic states that differ significantly from those proved to exist. For models dependin...