相关论文: Uniaxial Phase Transition in Si : Ab initio Calcul…

Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce…

We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…

Using $\textit{ab-initio}$ crystal structure prediction we study the high-pressure phase diagram of $\textit{A}BiO_3$ bismuthates ($A$=Ba, Sr, Ca) in a pressure range up to 100$~$GPa. All compounds show a transition from the low-pressure…

Many systems in nature exhibit transitions between fluid-like states and solid-like states, or "jamming transitions". There is a strong theoretical foundation for understanding equilibrium phase transitions that involve solidification, or…

We report the results of molecular dynamics (MD) simulations of a complete monolayer of hexane physisorbed onto the basal plane of graphite. At low temperatures the system forms a herringbone solid. With increasing temperature, a solid to…

Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…

There is considerable controversy about swift heavy ion (SHI) irradiation induced displacive phase transitions in thermally insulating oxides. We present here unambiguous evidence for tetragonal to monoclinic and rhombohedral to monoclinic…

Electrical resistivity measurements on La$_{1-x}$Sm$_{x}$O$_{0.5}$F$_{0.5}$BiS$_{2}$ ($x$ = 0.1, 0.3, 0.6, 0.8) have been performed under applied pressures up to 2.6 GPa from 2 K to room temperature. The superconducting transition…

The application of pressure can induce transitions between unconventional quantum phases in correlated materials. The inorganic compound TiOCl, composed of chains of S=1/2 Ti ions, is an ideal realization of a spin-Peierls system with a…

All phase transitions can be categorised into two different types: continuous and discontinuous phase transitions. Discontinuous phase transitions are normally accompanied with significant structural changes, and nearly all of them have the…

In-situ high pressure single crystal X-ray diffraction study reveals that the quantum material CaMn$_2$Bi$_2$ undergoes a unique plane to chain structural transition between 2 and 3 GPa, accompanied by a large volume collapse. CaMn2Bi2…

We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular…

We study quantum phase transitions in the ground state of the two dimensional hard-core boson Hubbard Hamiltonian. Recent work on this and related models has suggested ``supersolid'' phases with simultaneous diagonal and off-diagonal long…

We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide (alpha-As2S3), aka mineral orpiment, under compression. X-ray diffraction and Raman…

The temperature dependent electrical resistivity of single crystalline SrFe2As2 and BaFe2As2 has been measured in a liquid medium, modified Bridgman anvil cell for pressures in excess of 75 kbar. These data allow for the determination of…

In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…

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…

Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…

Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…

Phase transition of iron, as a prototype of martensite phase transition under dynamic loadings, exhibits huge diverges in its TP among experiments with different pressure medium and loading rates, even in the same initial samples. Great…