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首页> 外文期刊>Physical review >Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations
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Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations

机译:从头算Wang-Landau Monte Carlo计算预测O / Pd(111)的无序相变

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We study the O/Pd(111) system using a lattice-gas Hamiltonian where the many-body interactions among the oxygen adsorbates are derived from a series of density-functional-theory calculations. Through Monte Carlo simulations that employ the Wang-Landau algorithm, we use this Hamiltonian to predict the order-disorder phase-transition temperature as a function of oxygen coverage. We find that oxygen forms ordered p(2 × 2), (3~(1/2) × 3~(1/2))R30° and p(2 ×1) structures, in agreement with the zero-temperature convex hull, which undergo a continuous transition to a disordered phase upon increasing the temperature. The transition temperature versus coverage curve displays peaks around the coverages corresponding to the formation of the p(2 × 2) and p(2× 1) ordered structures, similar to what has been found from experimental and theoretical studies of the O/Pt(111) and O/Ru(0001) systems.
机译:我们使用晶格气体哈密顿量研究O / Pd(111)系统,其中氧吸附物之间的多体相互作用是根据一系列密度泛函理论计算得出的。通过采用Wang-Landau算法的蒙特卡洛模拟,我们使用该哈密顿量来预测有序-无序相变温度随氧气覆盖率的变化。我们发现氧形式与零温凸壳一致,形成有序的p(2×2),(3〜(1/2)×3〜(1/2))R30°和p(2×1)结构,随着温度的升高,它会连续过渡到无序相。转变温度与覆盖率的关系曲线在覆盖率附近显示了与p(2×2)和p(2×1)有序结构的形成相对应的峰,类似于从O / Pt( 111)和O / Ru(0001)系统。

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