Melting slope of MgO from molecular dynamics and density functionaltheory

Paul Tangney; Sandro Scandolo

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Melting slope of MgO from molecular dynamics and density functionaltheory

机译：从分子动力学和密度泛函理论看MgO的熔融斜率

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We combine density functional theory (DFT) with molecular dynamics simulations based on anaccurate atomistic force field to calculate the pressure derivative of the melting temperature ofmagnesium oxide at ambient pressure—a quantity for which a serious disagreement between theoryand experiment has existed for almost 15 years. We find reasonable agreement with previous DFTresults and with a very recent experimental determination of the slope. We pay particular attentionto areas of possible weakness in theoretical calculations and conclude that the long-standingdiscrepancy with experiment could only be explained by a dramatic failure of existing densityfunctionals or by flaws in the original experiment.

机译：我们将密度泛函理论（DFT）与基于精确原子力场的分子动力学模拟相结合，以计算氧化镁在环境压力下的熔化温度的压力导数，该量在理论与实验之间已经存在了将近15年的严重分歧。我们发现与先前的DFT结果以及最近对斜率的实验确定有合理的一致性。我们特别关注理论计算中可能存在的弱点，并得出结论，与实验的长期差异只能由现有密度功能的严重失败或原始实验中的缺陷来解释。

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《The Journal of Chemical Physics》 |2009年第12期|共6页
作者
Paul Tangney; Sandro Scandolo;
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正文语种 eng
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关键词
slope; dynamics; density;

机译：斜率;动力学;密度;

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1. Melting slope of MgO from molecular dynamics and density functionaltheory [J] . Paul Tangney, Sandro Scandolo The Journal of Chemical Physics . 2009,第12期

机译：从分子动力学和密度泛函理论看MgO的熔融斜率
2. New Insights into the Melting Behavior of MgO from Molecular Dynamics Simulations: The Importance of Premelting Effects [J] . Andres Aguado, Paul A. Madden Physical review letters . 2005,第6期

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3. Molecular dynamics study for the melting curve of MgO at high pressure [J] . Liu Zi-Jiang, Cheng Xin-Lu, Zhang Hong, Chinese physics . 2004,第3期

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7. Melting slope of MgO from molecular dynamics and density functional theory [O] . Tangney, Paul, Scandolo, Sandro 2009

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8. Grain-Boundary and Free-Surface Induced Thermodynamic Melting: A Molecular Dynamics Study in Silicon [R] . Phillpot, S. R. , Lutsko, J. F. , Wolf, D. , 1988

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Melting slope of MgO from molecular dynamics and density functionaltheory

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