碳镍钨的Phase Diagram：超原子模型
Phase Diagram of Carbon Nickel Tungsten: Superatom Model
摘要：
采用第一性原理计算和半巨正则蒙特卡罗模拟研究了碳在面心立方Ni-W合金中的溶解度和C-Ni-W相图。以密度泛函理论的总能量作为拟合数据，建立了一个超原子模型，进行了高效的模拟。利用多直方图分析来预测不同组成和温度的自由能。通过比较竞争相的自由能，我们能够预测在不同温度下的碳溶解度和C-Ni-W相图。一个简单的理想混合近似给出了定性相似的预测。
英文摘要：
Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total energies as fitting data, we build a superatom model for efficient simulation. Multi-histogram analysis is utilized to predict free energies for different compositions and temperatures. By comparing free energies of competing phases, we are able to predict carbon solubility and phase diagrams of C-Ni-W at different temperatures. A simple ideal mixing approximation gives qualitatively similar predictions.
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