相关论文: First-principles statistical mechanics approach to…

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…

As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…

The theory presented is based on a simple Hamiltonian for a vortex lattice in a weak impurity background which includes linear elasticity and plasticity, the latter in the form of integer valued fields accounting for defects. Within a…

We describe our perspective on the Structural Glass Transition (SGT) problem built on the premise that a viable theory must provide a consistent picture of the dynamics and statics, which are manifested by large increase in shear viscosity…

In addition to signals for the critical point, evidence for a first order phase transition would indicate a nontrivial structure within the QCD phase diagram. Moreover, while not a direct measurement of the critical point, the presence of a…

We analyse numerically the critical behavior of a conserved lattice gas which was recently introduced as an example of the new universality class of absorbing phase transitions with a conserved field [Phys. Rev. Lett. 85, 1803 (2000)]. We…

We focus here on the thermodynamic properties of adsorbates formed by two-species $A+B \to \oslash$ reactions on a one-dimensional infinite lattice with heterogeneous "catalytic" properties. In our model hard-core $A$ and $B$ particles…

The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the experimental results reported contrary findings, with no…

We study the statistical behavior of multimoded optical systems under equilibrium conditions. We investigate the role of variations of the system parameters in the thermodynamic description and derive, an optical analogue of the first law…

We introduce and analyze a model for the transport of particles or energy in extended lattice systems. The dynamics of the model acts on a discrete phase space at discrete times but has nonetheless some of the characteristic properties of…

Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…

The geometric optimization of crystal structures is a procedure widely used in Chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local minimization…

Remarkable feature of the phase diagram of sulfur hydrides is a sharp increase in critical temperature from 120K up to200K. This increase is a signature of the structural transition. The study described below is concerned with the nature of…

The late-time phase-ordering kinetics of the O(n) model for a non-conserved order parameter are considered for the case where the O(n) symmetry is broken by the initial conditions or by an external field. An approximate theoretical…

Ceramics are typically brittle at ambient conditions due to their covalent or ionic bonding and limited dislocation activities. While plasticity, and occasionally superplasticity, can be achieved in ceramics at high temperatures through…

We map the mean-field Ising model equation of state onto the QCD phase diagram, and reconstruct the full coexistence region in the case of a first order phase transition. Beyond the coexistence line, we maintain access to the spinodal…

We give a brief introduction on finite temperature phase transitions in lattice QCD including a discussion on the identification of first order transitions. We present a study of the deconfinement phase transition of one-flavour QCD, using…

We investigate the dynamics of a first order transition when the order parameter field undergoes resonant oscillations, driven by a periodically varying parameter of the free energy. This parameter could be a background oscillating field as…

The ordering dynamics of the Higgs field is studied, using techniques inspired by the study of phase ordering in condensed matter physics, as a first step to understanding the evolution of cosmic structure through the formation of…

Three-flavor QCD simulation with the $O(a)$-improved Wilson fermion action is made employing an exact fermion algorithm developed for odd number of quark flavors. For the plaquette gauge action, an unexpected first-order phase transition is…