First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties
First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties
复制标题
DOI：
10.1016/j.actamat.2010.06.045
复制
发表时间：
2010-10-01
期刊：
影响因子：
9.4
通讯作者：
Trinkle, Dallas R.
中科院分区：
文献类型：
--
作者：
Yasi, Joseph A.;Hector, Louis G., Jr.;Trinkle, Dallas R.
固溶强化是溶质阻碍位错滑移的结果。现有的强度理论依赖于溶质/位错的相互作用，但不考虑位错核心结构，这需要一个准确的处理化学键。在这里，我们专注于镁的强化，镁是所有结构金属中最轻的，是较重的钢和铝合金的有希望的替代品。弹性理论，这是常用的预测所需的溶质/位错相互作用的能量，取代量子力学的第一性原理计算，以构建一个预测的溶质强化镁的介观模型。29种不同溶质的结果显示在“强化设计图”中，作为量化体积应变和滑移效应的溶质失配的函数。我们的强化模型进行了验证与现有的实验数据，包括铝和锌，镁中最常见的两种溶质。这些新结果突出了量子力学第一性原理计算预测复杂材料特性（如强度）的能力。(C)2010 Acta Materialia Inc.由爱思唯尔有限公司出版。保留所有权利。
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute/dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment of chemical bonding. Here, we focus on strengthening of Mg, the lightest of all structural metals and a promising replacement for heavier steel and aluminum alloys. Elasticity theory, which is commonly used to predict the requisite solute/dislocation interaction energetics, is replaced with quantum-mechanical first-principles calculations to construct a predictive mesoscale model for solute strengthening of Mg. Results for 29 different solutes are displayed in a "strengthening design map" as a function of solute misfits that quantify volumetric strain and slip effects. Our strengthening model is validated with available experimental data for several solutes, including Al and Zn, the two most common solutes in Mg. These new results highlight the ability of quantum-mechanical first-principles calculations to predict complex material properties such as strength. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.