相关论文: Core structure of dislocations in ordered ferromag…

The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider…

Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…

To unravel the origin of the dielectric anomaly at the antiferromagnetic ordering of magnetoelectric Bi$_2$Fe$_4$O$_9$ we performed neutron powder diffraction measurements across the N$\acute{\rm e}$el temperature, $T_{\rm N}$. Both local…

We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…

We investigate the effects of topological defects (dislocations) to the ground state of the solid-on-solid (SOS) model on a simple cubic disordered substrate utilizing the min-cost-flow algorithm from combinatorial optimization. The…

Mechanical metamaterials are artificial structures with unusual properties, such as negative Poisson ratio, bistability or tunable vibrational properties, that originate in the geometry of their unit cell. At the heart of such unusual…

Pb$_2$CoOsO$_6$ is a newly synthesized polar metal in which inversion symmetry is broken by the magnetic frustration in an antiferromagnetic ordering of Co and Os sublattices. The coupled magnetic and structural transition occurs at 45 K at…

Despite having the simplest atomic structure, bulk FeSe has an observed electronic structure with the largest deviation from the band theory predictions among all Fe-based superconductors and exhibits a low temperature nematic electronic…

Although point defects in solids are one of the most promising physical systems to build functioning qubits, it remains challenging to position them in a deterministic array and to integrate them into large networks. By means of advanced ab…

Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…

The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…

Metals with fcc structure may exhibit deformation twinning under specific conditions, which is an interesting but somewhat elusive aspect of their deformation behavior. It is well acknowledged that the phenomenon occurs through the…

Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…

This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…

Ferromagnetism in certain B2 ordered alloys such as Fe$_{60}$Al$_{40}$ can be switched on, and tuned, via antisite disordering of the atomic arrangement. The disordering is accompanied by a $\sim$1 % increase in the lattice parameter. Here…

$\beta$-Fe$_2$PO$_5$ is an emerging room-temperature d-wave altermagnet featuring quasi-one-dimensional crystal and magnetic structures, orthogonal transport channels for opposite spins, and large band spin splitting, which is a promising…

We study phase segregation in a model alloy undergoing both ordering and decomposition, using computer simulations of Kawasaki exchange dynamics on a square lattice. Following a quench into the miscibility gap we observe an early stage in…

Plastic flow in body-centered cubic (BCC) metals and dilute/concentrated alloys is governed by the motion of <111> screw dislocations, whose glide is often impeded by cross-kinks (jogs). While existing strengthening models typically treat…

CsO2 is a member of the family of alkali superoxides (formula AO2 with A= Na, K, Rb and Cs) that exhibit magnetic behavior arising from open $p$-shell electrons residing on O2- molecules. We use neutron diffraction to solve the crystal and…

The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…