相关论文: Solving a problem with a single parameter: A smoot…
We present an embedded-atom-method (EAM) model that is specifically designed to accurately describe vibrations in bcc alkali metals. Using this model, we study bulk vibrational structure of Li, Na, K, and Rb when configured in bcc and the…
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…
In the context of the Ginzburg--Landau theory for critical phenomena, we consider the Euclidean $\lambda \phi ^4+\eta \phi^6$ model bounded by two parallel planes, a distance $L$ separating them. This is supposed to describe a sample of a…
Crystals with low latent heat are predicted to melt from an entropically stabilized body-centered cubic symmetry. At this weakly first-order transition, strongly correlated fluctuations are expected to emerge, which could change the nature…
Recent experiments have reported chiral time-reversal broken superconductivity in $n$-layer rhombohedral graphene for $n = 4,5, 6$. Introducing a moir\'e potential by alignement with a hexagonal boron nitride substrate suppresses the…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
The dynamics of a metallic particle confined between charged walls is studied. One wall is fixed and the other moves smoothly and periodically in time. Dissipation is considered by assuming a friction produced by the contact between the…
Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…
We are reporting the observation of the breakdown of electrons degeneracy and emergence of classical statistics in the simplest element: metallic deuterium. We have studied the optical reflectance, shock velocity and temperature of…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
Plasticity in body-centred cubic (BCC) metals, including dislocation interactions at grain boundaries, is much less understood than in face-centred cubic (FCC) metals. At low temperatures additional resistance to dislocation motion due to…
Lithium metal batteries (LMB) are vital devices for high-energy-density energy storage, but Li metal anode is highly reactive with electrolyte and forms uncontrolled dendrite that can cause undesirable parasitic reactions thus poor cycling…
A tetragonal (Bain path) distortion of a metal with an fcc (bcc) ground state will initially cause an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. Using a…
We systematically study the BCS-BEC crossover and the quantum phase transition in ultracold 6Li and 40K atoms across a wide Feshbach resonance. The background scattering lengths for 6Li and 40K have opposite signs, which lead to very…
By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically…
In order to predict the stable and metastable phases of the bcc metals in the block of the Periodic Table defined by groups 5B to 6B and periods 4 to 6, as well as the structure dependence of their transport properties, we have performed…
Rechargeable lithium, sodium, and aluminum metal-based batteries are among the most versatile platform for high-energy, cost effective electrochemical energy storage. Non-uniform metal deposition and dendrite formation on the negative…
The dissipation induced by a metallic gate on the low-energy properties of interacting 1D electron liquids is studied. As function of the distance to the gate, or the electron density in the wire, the system undergoes a quantum phase…
We trace with unprecedented numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…