相关论文: Phase diagram of silicon from atomistic simulation…

Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…

The pressure - temperature phase diagrams of Se and S are calculated. Both melting and polymorphous phase transition are described in the frames of statistical Patashinski model. The results are in good agreement with experimental data of…

The high pressure(P)-high temperature(T) phase diagram of solid ammonia has been investigated using diamond anvil cell and resistive heating techniques. The III-IV transition line has been determined up to 20 GPa and 500 K both on…

The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…

Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…

We evaluate the phase diagram of the ``BKS'' potential [Van Beest, Kramer and van Santen, Phys. Rev. Lett. 64, 1955 (1990)], a model of silica widely used in molecular dynamics (MD) simulations. We conduct MD simulations of the liquid, and…

We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…

Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…

The pressure dependences of the antiferromagnetic and superconducting transition temperatures have been investigated by ac heat capacity measurement under high pressures for the heavy-fermion superconductor CePt$_3$Si without inversion…

We propose an atomistic model for the pressure-induced isostructural phase transition of metal-doped silicon clathrates, Ba8Si46 and K8Si46, that has been observed at 14 GPa and 23 GPa, respectively. The model explains successfully the…

We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage of the…

We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…

Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…

Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to obtain due to strong kinetic effects. In this work, we…

Diamond Si is a semiconductor with an indirect band gap that is the basis of modern semiconductor technology. Although many metastable forms of Si were observed using diamond anvil cells for compression and chemical precursors for…

We use the linear sigma model coupled to quarks, together with a plausible location of the critical end point (CEP), to study the chiral symmetry transition in the QCD phase diagram. We compute the effective potential at finite temperature…

Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…

We successfully synthesized samples of La$_{3}$Ni$_{2}$O$_{7+\delta}$ ($\delta = -0.50$, $-0.16$, $0.00$, $+0.01$, and $+0.12$) and measured the resistance under extremely high pressures using a diamond anvil cell to establish the…

We study the QCD phase diagram using the linear sigma model coupled to quarks. We compute the effective potential at finite temperature and quark chemical potential up to ring diagrams contribution. We show that, provided the values for the…

A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…