相关论文: Defect processes in Be$_{12}$X Beryllides
Non-equilibrium processes in Schottky systems generate by projection onto the equilibrium subspace reversible accompanying processes for which the non-equilibrium variables are functions of the equilibrium ones. The embedding theorem which…
Disorder induced melting, where the increase in positional entropy created by random pinning sites drives the order-disorder transition in a periodic solid, provides an alternate route to the more conventional thermal melting. Here, using…
The presence of defects in solids formed by active particles breaks their discrete translational symmetry. As a consequence, many of their properties become space-dependent and different from those characterizing perfectly ordered…
When a Dirac semimetal is subject to a circularly polarized laser, it is predicted that the Dirac cone splits into two Weyl nodes and a nonequilibrium transient state called the Floquet Weyl semimetal is realized. We focus on the previously…
Ferroelectric nitrides have emerged as promising semiconductor materials for modern electronics. However, their domain structures and associated properties are basically unknown, despite their potential to result in optimized or new…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…
Metallic/intermetalic materials with BCC structures hold an intrinsic instability due to phonon softening along [110] dirrection, causing BCC to lower-symmetry phases transformation when the BCC structures are thermally or mechanically…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo…
It is commonly believed that a non-interacting disordered electronic system can undergo only the Anderson metal-insulator transition. It has been suggested, however, that a broad class of systems can display disorder-driven transitions…
Columnar crystals contain defects in the form of vacancy/interstitial loops or strings of vacancies and interstitials bounded by column ``heads'' and ``tails''. These defect strings are oriented by the columnar lattice and can change size…
We discuss the low energy theory of two-dimensional metals near the onset of spin density wave order. It is well known that such a metal has a superconducting instability induced by the formation of spin-singlet pairs of electrons, with the…
We study the non-equilibrium dynamics of two dimensional planar ion Coulomb crystals undergoing a structural buckling transition to a three plane configuration, driven by a reduction of the transverse confining frequency. This phase…
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS$_{2}$ bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine…
This study investigates radiation damage in three metals in the low temperature and high radiant flux regime using molecular dynamics and a Frenkel pair accumulation method to simulate up to $2.0$ displacements per atom. The metals…
We report on a new spectroscopic analysis of the very metal deficient star G 64-12 ([Fe/H]=-3.3), aimed at determining, for the first time, its Be content. The spectra were observed during the Science Verification of UVES, the ESO VLT…
Spin-disorder resistivity of Fe and Ni and its temperature dependence are analyzed using noncollinear density functional calculations within the supercell method. Different models of thermal spin disorder are considered, including the…
The anharmonic phenomena in Zirconium Hydrides and Deuterides, including {\epsilon}-ZrH2, {\gamma}-ZrH, and {\gamma}-ZrD, have been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the…
We use density functional theory to study intrinsic defects and oxygen related defects in indium selenide. We find that ${InSe}$ is prone to oxidation, but however not reacting with oxygen as strongly as phosphorene. The dominant intrinsic…