相关论文: Post-stishovite transition in hydrous aluminous Si…
The influence of hydrogen on the structural evolutions of an Al-Mg-Si alloy during natural and artificial ageing was investigated experimentally. The aim of the study was a better understanding of interactions between hydrogen and…
Hydrogen embrittlement (HE) affects all major high-strength structural materials and as such is a major impediment to lightweighting e.g. vehicles and help reduce carbon-emissions and reach net-zero. The high-strength 7xxx series aluminium…
We present a systematic pressure study of poly- and single crystalline SrFe2As2 by electrical resistivity and X-ray diffraction measurements. SrFe2As2 exhibits a structural phase transition from a tetragonal to an orthorhombic phase at…
A2Ir2O7 iridates were proven to crystallise in the geometrically frustrated pyrochlore structure, which remains stable upon rare-earth cation substitution, temperature variation, and external pressure application. However, the change of…
We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were included through a Langevin dynamics in a bath of quantum harmonic…
In this work, we report evidence of pressure-induced changes in the crystal structure of Sr(IO3)2HIO3 connected to changes the coordination of the iodine atom and the of the configuration of HIO3 and IO3 units. The changes favor iodine…
The transport of sputtered aluminum inside a multi frequency capacitively coupled plasma chamber is simulated by means of a kinetic test multi-particle approach. A novel consistent set of scattering parameters obtained for a modified…
Altermagnets with compensated spin structures and nonrelativistic spin splitting have emerged as a new class of magnetic materials. Rutile OsO2 has been theoretically predicted to be altermagnetic, but experimental studies have been limited…
Over the last decade experimental studies have shown a large B isotope fractionation between materials carrying boron incorporated in trigonally and tetrahedrally coordinated sites, but the mechanisms responsible for producing the observed…
Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle's most abundant minerals, MgSiO_3 bridgmanite, MgSiO_3 post-perovskite and MgO periclase, alters their elastic…
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been…
The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored despite their importance for storage security. This lack of…
The critical resolved shear stress of an Al 4 wt. \% Cu alloy containing a homogeneous distribution of $\theta''$ precipitates was determined by means of dislocation dynamics simulations. The size distribution, shape, orientation and volume…
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Recently, the pressure has been used as external stimuli to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Such materials with weakly held layers allow…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
As the glass (in molecular fluids\cite{Donth}) or the jamming (in colloids and grains\cite{LiuNature1998}) transitions are approached, the dynamics slow down dramatically with no marked structural changes. Dynamical heterogeneity (DH) plays…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…