Related papers: First-principles, atomistic thermodynamics for oxi…
One of the most accepted models that describe the anomalous thermal behavior of amorphous materials at temperatures below 1 K relies on the quantum mechanical tunneling of atoms between two nearly equivalent potential energy wells forming a…
Progress in automatic control of thermal processes and real-time estimation of heat penetration into live tissue has long been limited by the difficulty of obtaining high-fidelity thermodynamic models. Traditionally, in complex…
We discuss the nature of pressure induced phase transitions in standard Quantum Paraelectrics near quantum critical point. From a microscopic theory we first show that near the critical point the transition temperature $T_c(p)$ varies as $…
In this note we study the thermodynamic formalism for the positive geodesic flow on the modular surface. We define the pressure and prove the variational principle. We also establish conditions for the the pressure to be real analytic and…
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 provide a way of decoupling the first law of thermodynamics in two sectors : the standard first law of thermodynamics and the quasi first law of thermodynamics. It is showed that both sectors share the same thermodynamics volume and the…
Understanding the degradation mechanisms of aliphatic polymers by thermal oxidation and radio-oxidation is very important in order to assess their lifetime in a variety of industrial applications. We focus here on polyethylene as a…
The theory of quantum thermodynamics investigates how the concepts of heat, work, and temperature can be carried over to the quantum realm, where fluctuations and randomness are fundamentally unavoidable. Of particular practical relevance…
Environments in quantum thermodynamics usually take the role of heat baths. These baths are Markovian, weakly coupled to the system, and initialized in a thermal state. Whenever one of these properties is missing, standard quantum…
Atmospheric pressure plasma (APP) generates highly reactive species that are useful for surface activations. We demonstrate a fast regeneration of iron oxides, that are popular catalysts in various industrial processes, using…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
The experimental investigation of matter under extreme densities and temperatures as they occur for example in astrophysical objects and nuclear fusion applications constitutes one of the most active frontiers at the interface of material…
As an important set of thermodynamic quantities, knowledge of the equation of state over a broad range of temperatures and chemical potentials in the QCD phase diagram is crucial for our understanding of strongly-interacting matter. There…
The most important recent results in the theory of phase transitions and quantum effects in quantum anharmonic crystals are presented and discussed. In particular, necessary and sufficient conditions for a phase transition to occur at some…
For the ideal Fermi gas that fills the space inside a cylindrical tube, there are calculated the thermodynamic characteristics in general form for arbitrary temperatures, namely: the thermodynamic potential, energy, entropy, equations of…
The minimal set of thermodynamic control parameters consists of a statistical (thermal) and a mechanical one. These suffice to introduce all the pertinent thermodynamic variables; thermodynamic processes can then be defined as paths on this…
Quantum thermodynamics is an emerging research field aiming to extend standard thermodynamics and non-equilibrium statistical physics to ensembles of sizes well below the thermodynamic limit, in non-equilibrium situations, and with the full…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We systematically explore and show the existence of finite-temperature continuous quantum phase transition (CTQPT) at a critical point, namely, during solidification or melting such that the first-order thermal phase transition is a special…
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…