Diffusion in Materials by Atomic-Scale Modeling: Exploiting thePredictive Power of Classical and First-Principles Molecular Dynamics

Herve Bulou; Christine Goyhenex; Carlo Massobrio

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Diffusion in Materials by Atomic-Scale Modeling: Exploiting thePredictive Power of Classical and First-Principles Molecular Dynamics

机译：原子尺度模型在材料中的扩散：利用经典和第一性原理分子动力学的预测能力

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This paper highlights the role played by diffusion processes to achieve a bettercharacterization of structure and dynamics in atomic-scale studies of materials. Two classes ofexamples are presented. In the first, we take advantage of diffusion coefficients to assess theperformances of different exchange-correlation functionals employed within the framework ofdensity functional theory. By calculating the diffusion coefficients one is able to make a choice onthe functional best suited to describe a prototypical disordered system, liquid GeSe2. In the secondclass of examples, we rely on classical molecular dynamics to describe diffusion mechanism onnanostructured substrates. The migration of a Co adatom on a stepped Pt(111) surface is analyzed indetail and correlated to the value of the different diffusion barriers. The diffusion behavior of Auadatoms on the reconstructed Au(111) substrate is described in terms of diffusion isotropy andanisotropy, by comparison with the case of Co/Au(111). Taken altogether, these studies exemplifythe close link between diffusion properties, a realistic description of materials and the current levelof performances of atomic-scale simulations methods.

机译：本文重点介绍了扩散过程在实现材料原子级研究中更好地表征结构和动力学方面所发挥的作用。提出了两类示例。首先，我们利用扩散系数来评估在密度泛函理论框架内采用的不同交换相关泛函的性能。通过计算扩散系数，人们可以对最适合描述原型无序系统的液体GeSe2进行选择。在第二类示例中，我们依靠经典的分子动力学来描述纳米结构基底上的扩散机制。详细分析了Co原子在阶梯状Pt（111）表面上的迁移，并将其与不同扩散势垒的值相关。通过与Co / Au（111）的情况相比较，根据扩散各向同性和各向异性来描述Auadatoms在重建的Au（111）衬底上的扩散行为。总而言之，这些研究例证了扩散特性，材料的真实描述和原子尺度模拟方法的当前性能水平之间的紧密联系。

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《Diffusion and Defect Data. Solid State Data, Part A. Defect and Diffusion Forum》 |2010年第1期|共10页
作者
Herve Bulou; Christine Goyhenex; Carlo Massobrio;
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正文语种 eng
中图分类分析化学;
关键词
Molecular dynamics; atomic mobility; diffusion processes; surface growth;

机译：分子动力学;原子迁移率;扩散过程;表面生长;

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1. Diffusion in Materials by Atomic-Scale Modeling: Exploiting thePredictive Power of Classical and First-Principles Molecular Dynamics [J] . Herve Bulou, Christine Goyhenex, Carlo Massobrio Diffusion and Defect Data. Solid State Data, Part A. Defect and Diffusion Forum . 2010,第Pta1期

机译：原子尺度模型在材料中的扩散：利用经典和第一性原理分子动力学的预测能力
2. Atomic-scale structure of the glassy Ge_2Sb_2Te_5 phase change material: A quantitative assessment via first-principles molecular dynamics [J] . Assil Bouzid, Guido Ori, Mauro Boero, Physical Review. B, Condensed Matter . 2017,第21a22CD期

机译：玻璃GE_2SB_2TE_5相变材料的原子尺度结构：通过第一原理分子动力学进行定量评估
3. Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics [J] . Ong Mitchell T., Verners Osvalds, Draeger Erik W., The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2015,第4期

机译：锂离子在大体积有机电解质中的溶解和扩散的第一性原理和经典反应分子动力学
4. diffusion in Materials by Atomic-Scale Modeling: Exploiting the Predictive Power of Classical and First-Principles Molecular Dynamics [C] . Herve Bulou, Christine Goyhenex, Carlo Massobrio International Conference on Diffusion in Solids and Liquids, Mass Transfer - Heat Transfer - Microstructure Properties - Nanodiffusion and Nanostructured Materials . 2010

机译：通过原子尺度建模在材料中扩散：利用古典和第一原理分子动力学的预测力
5. Atomistic modeling of the aluminum and iron oxide material system using classical molecular dynamics. [D] . Tomar, Vikas. 2005

机译：使用经典分子动力学对铝和铁氧化物材料系统进行原子建模。
6. Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study [O] . Marjan A. Nejad, Herbert M. Urbassek 2019

机译：顺铂分子在纳米多孔材料中的吸附和扩散：分子动力学研究
7. Plasma and Materials Research by Classical and First-Principle Molecular Dynamics Simulations [O] . M. Tanaka 100

机译：经典和第一原理分子动力学模拟的等离子体和材料研究

Diffusion in Materials by Atomic-Scale Modeling: Exploiting thePredictive Power of Classical and First-Principles Molecular Dynamics

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