Building on our previously introduced Multi-cell Monte Carlo (MC)^2 method for modeling phase coexistence, this paper provides important improvements for efficient determination of phase equilibria in solids. The (MC)^2 method uses multiple cells, representing possible phases. Mass transfer between cells is modeled virtually by solving the mass balance equation after the composition of each cell is changed arbitrarily. However, searching for the minimum free energy during this process poses a practical problem. The solution to the mass balance equation is not unique away from equilibrium and consequently the algorithm is in risk of getting trapped in nonequilibrium solutions. Therefore, a proper stopping condition for (MC)^2 is currently lacking. In this work, we introduce a consistency check via a predictor-corrector algorithm to penalize solutions that do not satisfy a necessary condition for equivalence of chemical potentials and steer the system towards finding equilibrium. The most general acceptance criteria for (MC)^2 is derived starting from the isothermic-isobaric Gibbs Ensemble for mixtures. Using this ensemble, translational MC moves are added to include vibrational excitations as well as volume MC moves to ensure the condition of constant pressure and temperature entirely with a MC approach, without relying on any other method for relaxation of these degrees of freedom. As a proof of concept the method is applied to two binary alloys with miscibility gaps and a model quaternary alloy, using classical interatomic potentials.
Single-run determination of the saturation vapor pressure and enthalpy of vaporization/sublimation of a substance undergoing successive solid-solid and solid-liquid phase transitions: the case of $N$-methyl acetamide
Determination of hydrogen concentration in solids by transmission ERDA under nuclear-elastically enhanced recoiling of H by 8 and 9 MeV He
本文用透射式核弹性反冲探测分析法测定了聚苯硫醚和白云母自支撑薄样品中的氢浓度。分析过程仅基于用于材料分析的阻止本领和反冲截面的数据库，而不使用任何已知H含量的参考样品。对于聚苯硫醚样品，$(2.87\pm 0.26)\times 10^{22}\,{\rm H}/$ cm $^{3}$的测定值与$3.01 \times 10^{22}\,{\rm H}/$ cm $^{3}$的计算值吻合良好。对于白云母样品，来自结合水和吸收水的H浓度在样品的整个厚度上是均匀的。白云母的测定浓度$(9.43 \pm 0.75) \times 10^{21}$ H $/$ cm $^{3}$与从通常用于矿物的其它定量分析获得的$9.36 \times 10^{21}$ H $/$ cm $^{3}$值非常一致。结果表明，透射式ERDA能准确测定材料和矿物中的氢含量。
Experimental Determination of Electron Transition Probabilities in Elementary Electron-Phonon Scattering Processes Using Electron-Energy-Loss Spectroscopy: The Example of Graphite
Inelastic neutron scattering: A novel approach towards determination of equilibrium isotopic fractionation factors. Size effects on heat capacity and beta-factor of diamond
A Monte Carlo investigation of secondary electron emission from solid targets: spherical symmetry versus momentum conservation within the classical binary collision model
