相关论文: Theoretical study on RbCl crystal with M\"{o}bius …
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
We carry out computer simulations of a simple, two-dimensional off-lattice model that exhibits inverse melting. The monodisperse system comprises core-softened disks interacting through a repulsive square shoulder located inside an…
A new method for preparation of single crystals of the superconducting intermetallic MgB2 compound from a Mg-Cu-B melt flux is presented. The high vapour pressure of Mg at elevated temperature is a serious challenge of the preparation…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…
The experimental determination of eutectic points is a long-established and widely used technique, but it is generally only practical for systems with relatively low melting points. Many modern, promising materials, however, are…
In this manuscript we study the liquid-solid coexistence of NaCl-type alkali halides, described by interaction potentials such as Tosi-Fumi (TF), Smith-Dang (SD) and Joung-Cheatham (JC), and compute their melting temperature (Tm) at 1 bar…
Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…
The pseudoelastic and pseudoplastic properties of NiTi alloys result from the closeness of the structures between the B2 cubic austenite and the B19' monoclinic martensite, and the facility to transform one into each other. Until now, the…
We have identified the ground state configurations of soft particles (interacting via inverse power potentials) confined between two hard, impenetrable walls. To this end we have used a highly reliable optimization scheme at {\it vanishing}…
We have synthesized polycrystalline samples of the noncentrosymmetric superconductor Mo3Al2C by arc and RF melting, measured its transport, magnetic and thermodynamic properties, and computed its band structure. Experimental results…
Single crystals of Mg1-xAlxB2 have been grown at a pressure of 30 kbar using the cubic anvil technique. Precipitation free crystals with x < 0.1 were obtained as a result of optimization of already developed MgB2 crystal growth procedure.…
Inverse melting is the phenomenon, observed in both Helium isotopes, by which a crystal melts when cooled at constant pressure. I investigate discrete-space analogs of inverse melting by means of two instances of a triangular-lattice-gas…
Most lattice studies of hot and dense QCD matter rely on extrapolation from zero or imaginary chemical potentials. The ill-posedness of numerical analytic continuation puts severe limitations on the reliability of such methods. We studied…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
We extend previous work on alkali halides by calculations for the heavy-atom species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic effects are included by means of energy-consistent pseudopotentials, correlations are…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…