Related papers: Uniaxial Phase Transition in Si : Ab initio Calcul…
We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
We investigated the effects of uniaxial stress on the pressure-induced alpha-to-omega transition in pure titanium (Ti) by means of angle dispersive x-ray diffraction in a diamond-anvil cell. Experiments under four different pressure…
We have performed ab-initio molecular dynamics simulations to elucidate the mechanism of the phase transition at high pressure from hexagonal graphite (HG) to hexagonal diamond (HD) or to cubic diamond (CD). The transition from HG to HD is…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
We perform statistical mechanics calculations to analyze the global phase diagram of a fully-connected version of a Maier-Saupe-Zwanzig lattice model with the inclusion of couplings to an elastic strain field. We point out the presence of…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
This paper reports a study of the influence of the step at a silicon surface under an uniaxial tensile stress, using an empirical potential. Our aim was to find conditions leading to nucleation of dislocations from the step. We obtained…
The experimental observation of elusive post-diamond carbon phases at extreme pressures remains a major challenge in high-pressure science. Using metadynamics with coordination-number-based collective variables and SNAP machine-learned…
Pressure represents a clean tuning parameter for traversing the complex phase diagrams of interacting electron systems and as such has proved of key importance in the study of quantum materials. Application of controlled uniaxial pressure…
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio calculations. These carbides underwent universal phase…
We present uniaxial pressure structural relaxations for CaFe2As2 and BaFe2Ase2 within density functional theory and compare them with calculations under hydrostatic pressure conditions as well as available experimental results. We find that…
We present results from ramp compression experiments on high-purity Zr that show the $\alpha \rightarrow \omega$, $\omega \rightarrow \beta$, as well as reverse $\beta \rightarrow \omega$ phase transitions. Simulations with a multi-phase…
At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its…
Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural transformations under high pressure and shock compression…