相关论文: Comparison of solid state crystallization of boron…

The evolution of topology of the B-B2O3 phase diagram has been studied at pressures up to 24 GPa using models of phenomenological thermodynamics with interaction parameters derived from experimental data on phase equilibria at high…

The response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressures. At lower pressure $p$=2.5 GPa the metastable metallic…

The phase transition around the critical point in the evolution from spherical to deformed gamma-unstable shapes is investigated in odd nuclei within the Interacting Boson Fermion Model. We consider the particular case of an odd j=3/2…

Phase transition into the phase with Bose-Einstein (BE) condensate in the two-band Bose-Hubbard model with the particle hopping in the excited band only is investigated. Instability connected with such a transition (which appears at…

We report experimental evidence for pressure instabilities in the model multiferroic BiFeO3 and namely reveal two structural phase transitions around 3 GPa and 10 GPa by using diffraction and far-infrared spectroscopy at a synchrotron…

The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…

Results of the first-principles calculations are presented for the group-VB metals V, Nb and Ta up to couple of megabar pressure. An unique structural phase transition sequence BCC-->(at 60 GPa) rhombohedral (angle=110.5 degree)-->(at ~ 160…

We present neutron diffraction analysis of BaFe$_2$(As$_{1-x}$P$_x$)$_2$ over a wide temperature (10 to 300 K) and compositional ($0.11 \leq x \leq 0.79$) range, including the normal state, the magnetically ordered state, and the…

Hard spheres with a polydispersity above approximately 8% are shown to crystallise into two phase-separated solid phases. A polydispersity above 8% is too large to be tolerated by a single solid phase but phase separation produces two…

Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…

By stacking PbTe layers there is a non-monotonic topological phase transition as a function of the number of monolayers. Based on first principles calculations we find that the proper stacked crystal symmetry determines the topological…

The prototypical antiferroelectric PbZrO$_3$ has several unsettled questions, such as the nature of the antiferroelectric transition, possible intermediate phase and the microscopic origin of the Pbam ground state. Using first principles,…

Iron-pnictides Ca(Fe1-xRhx)2As2 (x = 0, 0.035, and 0.19) were studied across the tetragonal-orthorhombic and uncollapsed to collapsed tetragonal phase transitions using Raman spectroscopy. The effect of the phase separation was observed in…

Screening effects are important to understand various aspects of ion-solid interactions and, in particular, play a crucial role in the stopping of ions in solids. In this paper the phase shifts and scattering amplitudes for the…

The structural properties of LaRu$_2$P$_2$ under external pressure have been studied up to 14 GPa, employing high-energy x-ray diffraction in a diamond-anvil pressure cell. At ambient conditions, LaRu$_2$P$_2$ (I4/mmm) has a tetragonal…

We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…

This work investigates the high-pressure structure of freestanding superconducting ($T_{c}$ = 4.3\,K) boron doped diamond (BDD) and how it affects the electronic and vibrational properties using Raman spectroscopy and x-ray diffraction in…

A relativistic mean-field model of nuclear matter with arbitrary proton fraction is studied at finite temperature. An analysis is performed of the liquid-gas phase transition in a system with two conserved charges (baryon number and…

Usually the ions of a particular element in solids are in positive or negative oxidation states, depending upon the chemical environment. It is highly unusual for an atom having both positive as well as negative oxidation states…

Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In…