Towards an improved continuum theory for phase transformations

M.G.A. Tijssens; R.D. James

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Towards an improved continuum theory for phase transformations

机译：朝着改进的连续相理论进行相变

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We develop a continuum theory for martensitic phase transformations in which explicit use is made of atomistic calculations based on density functional theory. Following the work of Rabe and coworkers, branches of the phonon-dispersion relation with imaginary frequencies are selected to construct a localized basis tailored to the symmetry of the crystal lattice. This so-called Wannier basis helps to construct an effective Hamiltonian of a particularly simple form. We extend the methodology by incorporating finite deformations and passing the effective Hamiltonian fully to continuum level. The developments so far are implemented on the shape memory material NiTi.

机译：我们开发了一种马氏体相变的连续理论，其中明确使用了基于密度泛函理论的原子计算。在Rabe及其同事的工作之后，选择了具有虚部频率的声子色散关系的分支，以构建适合于晶格对称性的局部基础。这种所谓的Wannier基础有助于构建特别简单形式的有效哈密顿量。我们通过合并有限变形并将有效哈密顿量完全传递到连续统水平来扩展方法。迄今为止的发展是在形状记忆材料NiTi上实现的。

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《Materials Science and Engineering. A, Structural Materials》 |2004年第2期|p.453-458|共6页
作者
M.G.A. Tijssens; R.D. James;
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作者单位

Faculty of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629HS Delft, The Netherlands;

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原文格式 PDF
正文语种 eng
中图分类工程材料学;
关键词
phonons; phonon-dispersion relation; wannier basis; martensitic phase transformation; effective hamiltonian; continuum free energy;

机译：声子;声子-色散关系;沃尼基;马氏体相变;有效哈密顿量;连续自由能;

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2. Three-dimensional Landau theory for multivariant stress-induced martensitic phase transformations. II. Multivariant phase transformations and stress space analysis - art. no. 134207 [J] . Levitas VI., Preston DL. Physical Review, B. Condensed Matter . 2002,第13期

机译：多变量应力诱发马氏体相变的三维Landau理论。二。多变量相变和应力空间分析-艺术。没有。 134207
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4. Towards a continuum theory for phase transformations using atomistic calculations [C] . M.G.A. Tijssens, R.D. James Massachusetts Institute of Technology(MIT) Conference on Computational Fluid and Solid Mechanics 2003 v.1; 20030617-20030620; Cambridge,MA; US . 2003

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7. Identification of Material Parameters for Continuum Modeling of Phase Transformations In Multicomponent Systems [O] . Umantsev, Alexander 2007

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Towards an improved continuum theory for phase transformations

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