We present thermodynamic and elastic theory for BCC metal and binary interstitial alloy established by the statistical moment method (SMM) and perform numerical calculations for the silicon concentration, pressure and temperature dependences of nearest neighbor distance, volume, thermal expansion coefficient, heat capacities at constant volume and at constant pressure, Debye temperature, Gruneisen parameter, isothermal elastic modulus, bulk modulus, shearing modulus, elastic constants and longitudinal wave velocity for W and WSi under temperature up to 3600 K, pressure up to 100 GPa and silicon atom concentration up to 5%. The SMM numerical calculations for W are compared with experiments and other calculations. The SMM calculated results for WSi are predictive, orienting experimental results in the future.
We derive analytic expressions of Helmholtz free energy, crystal parameters, nearest neighbor distance and mean nearest neighbor distance between two atoms, volume and equation of state of metal and substitutional alloy with FCC structure on the basis of the statistical moment method. We perform numerical calculations of density and ratio of volume at pressure [Formula: see text] to volume at zero pressure for metals Al, Cu and substitutional alloy AlCu at temperature up to 1500 K and pressure up to 350 GPa when using the Mie–Lennard–Jones [Formula: see text] potential and the coordination sphere method. Our calculation results are compared with the experimental data, other theoretical calculations and molecular dynamics simulations.
In this paper, we present the analytic expressions of the cohesive energy, the alloy parameters, the equation of state, the mean nearest neighbor distance, the Helmholtz free energy, equilibrium vacancy concentration and thermodynamic quantities such as the isothermal compressibility, the thermal expansion coefficient, the heat capacities at constant volume and at constant pressure for BCC defective ternary substitutional and interstitial alloy ABC derived by the statistical moment method. The obtained thermodynamic quantities depend on temperature, pressure, concentration of substitutional atoms, concentration of interstitial atoms and equilibrium vacancy concentration. Thermodynamic quantities of BCC defective metal A, BCC defective substitutional alloy AB, BCC defective interstitial alloy AC and BCC defective metal A are specific cases for thermodynamic quantities of BCC defective ternary substitutional and interstitial alloy ABC. The theoretical results are calculated numerically to alloys FeCrSi and VWSi. Our calculated results of thermal expansion coefficient and heat capacities at constant pressure for main metals Fe, V are in good agreement with experimental data. Our other calculated results for thermodynamic quantities of alloys FeCrSi and VWSi at different temperature, pressure, concentration of substitutional atoms and concentration of interstitial atoms orient and predict new experimental data in the future
We built a model and proposed a theory about the thermodynamic properties of face-centered cubic (FCC) binary interstitial alloy’s thin films based on the statistical moment method and performed numerical calculations for AuSi (gold silicide). First, the statistical moment method (SMM) calculations for the thermodynamic properties of Au are compared with reported experiments and calculations that show a good agreement between the calculations in this paper and earlier studies. Additionally, the SMM calculations for thermodynamic properties of AuSi alloy films are performed, which show that the thermal expansion coefficient, the specific heat at constant volume, and the specific heat at constant pressure increases, while the isothermal elastic modulus decreases with increasing temperature and increasing interstitial atom concentration. Furthermore, when the number of layers reaches 100, the thermodynamic properties of the film are similar to those of the bulk material. The achieved theoretical results for AuSi films are novel and can be useful in designing future experiments.
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