Multiphase tin equation of state using density functional theory

Article

关键词: X-RAY-DIFFRACTION;    TOTAL-ENERGY CALCULATIONS;    AB-INITIO CALCULATION;    HIGH-PRESSURE PHASE;    LATTICE-DYNAMICS;    SHOCK-WAVE;    STRUCTURAL-PROPERTIES;    MOLECULAR-DYNAMICS;    ELASTIC-CONSTANTS;    TEMPERATURE;   

DOI  :  10.1103/PhysRevB.103.184102

来源: SCIE

【 摘 要 】

We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasiharmonic approximation over a range of volumes for each solid phase, and DFT-based molecular dynamics (DFT-MD) simulations of the liquid phase, including those of the melt curve using the Z method. Using the DFT results, we construct a tabular multiphase SESAME equation of state for tin, referred to as SESAME 2162. Comparisons to experimental data are made and show a high level of agreement in isobaric data, isothermal data, shock data, and phase boundary measurements, including measurements of the melt curve. The 2162 EOS will be useful for hydrodynamics simulations and has been designed with an eye toward hydrodynamics simulations that incorporate materials strength models and allow for modeling of the kinetics of phase transitions.

【 授权许可】

Free