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Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

机译:Al,Si,Mg,Cu和Fe合金的改进的嵌入原子方法势

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摘要

A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.
机译:通过研究每种元素的MEAM电位,开发了一套用于Al,Si,Mg,Cu和Fe之间相互作用的改进的嵌入原子方法(MEAM)电位,以研究金属合金化。与从头开始生成的GSFE曲线相比,已经改进了先前发布的单个元素的MEAM参数,以更好地与广义堆垛层错能量(GSFE)曲线相符。根据从头算得到的NaCl参考结构中元素对的结构和弹性特性,构建元素对的MEAM参数,并进行调整以重现最稳定的二元化合物形成的从头开始的热量。通过从头算模拟和实验比较几种二元化合物的缺陷形成能,平衡体积,弹性模量和形成热,验证了新的MEAM势。对其基态晶体结构中的单个元素进行加热,以测试高温下的电势。修改Al电位以避免在高温下形成非物理的固体结构。评价具有AA 6061合金组成的化合物的热膨胀系数,并将其与实验值进行比较。利用通用原子模拟环境(ASE)进行了这项工作中进行的MEAM潜在测试,以促进结果的可重复性。

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  • 来源
    《Physical review》 |2012年第24期|p.245102.1-245102.18|共18页
  • 作者单位

    Center for Advanced Vehicular Systems, 200 Research Boulevard, Starkville, Mississippi 39759, USA;

    Center for Advanced Vehicular Systems, 200 Research Boulevard, Starkville, Mississippi 39759, USA,Presently at Institute of Mechanics and Fluid Dynamics, TU Bergakademie Freiberg, Lampadiusstr. 4,09596 Freiberg, Germany;

    Center for Advanced Vehicular Systems, 200 Research Boulevard, Starkville, Mississippi 39759, USA,Department of Mechanical Engineering, Mississippi State University, Mississippi State, MS 39762, USA;

    Department of Physics and Astronomy, Mississippi State University, Mississippi State, Mississippi 39762, USA;

    Department of Physics and Astronomy, Mississippi State University, Mississippi State, Mississippi 39762, USA,Center for Computational Sciences, Mississippi State University, Mississippi State, MS 39762, USA;

    Sandia National Laboratories, P.O. Box 969, MS 9401, Livermore, California 94551, USA;

    Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Mechanical and Aerospace Engineering, University of California in San Diego, La Jolla, California 92093, USA,Los Alamos National Laboratory, MST-8, MS G755, Los Alamos, NM 87545, USA;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    crystal binding; cohesive energy; solid surfaces and solid-solid interfaces: structure and energetics;

    机译:晶体结合内聚能固体表面和固体-固体界面:结构和能量学;

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