Related papers: Thermodynamic properties of binary HCP solution ph…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
A systematic comparison is conducted for pairing properties of finite systems at nonzero temperature as predicted by the exact solutions of the pairing problem embedded in three principal statistical ensembles, as well as the unprojected…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
A thermodynamic model of formation of multi-component solid solutions as a thermodynamic mixture of their binary components, is proposed. There are obtained expressions for the effective temperature of the equilibrium state of the solid…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
We show that the low temperature ($T<0.5$ K) time dependent non-exponential energy relaxation of quasi-one-dimensional (quasi-1D) compounds strongly differ according to the nature of their modulated ground state. For incommensurate ground…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
Structural glasses display at low temperature a set of anomalies in thermodynamic observables. A prominent example is the linear-in-temperature scaling of the specific heat, at odds with the Debye cubic scaling found in crystals, due to…
Using a strategy that may be applied in theory or in experiments, we identify the regime in which a model binary soft matter mixture forms quasicrystals. The system is described using classical density functional theory combined with…
Superconducting high-entropy alloys (HEAs) are a newly burgeoning field of unconventional superconductors and raise intriguing questions about the presence of superconductivity in highly disordered systems, which lack regular phonon modes.…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…
Our recent study reveals that macroscopic structure in thermodynamically equilibrium state and its temperature dependence for classical discrete system can be well-characterized by a single specially-selected microscopic state (which we…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
We investigate the low-energy properties of antiferromagnetic quantum XXZ spin chains with couplings following two-letter aperiodic sequences, by an adaptation of the Ma-Dasgupta-Hu renormalization-group method. For a given aperiodic…
This paper develops new semidefinite programming (SDP) relaxation techniques for two classes of mixed binary quadratically constrained quadratic programs (MBQCQP) and analyzes their approximation performance. The first class of problem…
An approach is proposed to nuclear pairing at finite temperature and angular momentum, which includes the effects of the quasiparticle-number fluctuation and dynamic coupling to pair vibrations within the self-consistent quasiparticle…