Twinned structure for shape memory: First-principles calculations

Xiao-Qian Wang

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Twinned structure for shape memory: First-principles calculations

机译：形状记忆的孪生结构：第一性原理计算

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We have performed first-principles calculations for the crystal structures of binary shape memory alloys NiTi, PdTi, and PtTi along with the transformation from austenite to martensite. A detailed analysis of the transition pathway shows that both the cubic B2 and the orthorhombic B19 evolve to a twinned structure followed by a transformation to the monoclinic B19'. In contrast to the low-energy body-centered orthorhombic structure for NiTi, the existence of this twinned state is essential for storing the shape memory in smart alloys.

机译：我们已经对二元形状记忆合金NiTi，PdTi和PtTi的晶体结构以及从奥氏体到马氏体的转变进行了第一性原理计算。对过渡路径的详细分析表明，立方B2和正交B19都演化为孪生结构，然后转变为单斜B19'。与NiTi的低能体心正交晶体结构相反，这种孪生态的存在对于在智能合金中存储形状记忆至关重要。

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《Physical review》 |2008年第9期|9-12|共4页
作者
Xiao-Qian Wang;
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正文语种 eng
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alloys; phonons in crystal lattices; density functional theory; local density approximation; gradient and other corrections;

机译：合金;晶格中的声子;密度泛函理论;局部密度近似;渐变和其他校正;

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1. Crystallographic, magnetic, and electronic structures of ferromagnetic shape memory alloys Ni_2XGa (X=Mn,Fe,Co) from first-principles calculations [J] . J. Bai, J. M. Raulot, Y. D. Zhang, Journal of Applied Physics . 2011,第1期

机译：根据第一性原理计算的铁磁形状记忆合金Ni_2XGa（X = Mn，Fe，Co）的晶体学，磁性和电子结构
2. Effects of Co addition on crystal structure, thermal stability and magnetic properties of Ni-Mn-Ga ferromagnetic shape memory alloys from first-principles calculations [J] . Jing Bai, Jean-Marc Raulot, Yudong Zhang, Materials science forum . 2012,第PTa3期

机译：从第一性原理计算钴添加对Ni-Mn-Ga铁磁形状记忆合金的晶体结构，热稳定性和磁性能的影响
3. Phase transition in twinned nanolayered silicon structures under uniaxial compression: Molecular dynamics simulations and first-principles total-energy calculations [J] . V. I. Ivashchenko, P. E. A. Turchi Physical review . 2010,第19期

机译：双轴纳米层硅结构在单轴压缩下的相变：分子动力学模拟和第一性原理总能量计算
4. The Role of Twinned and Detwinned Structures on Memory Behaviour of Shape Memory Alloys [C] . O. Adiguzel International Conference on Advanced Materials Research . 2015

机译：孪晶和纠正结构对形状记忆合金的记忆行为的作用
5. In-situ diffraction studies of rate dependence of twinning, phase transformation, and slip in shape memory alloys [D] . Paradise, Paul 2015

机译：原位衍射研究形状记忆合金中孪晶，相变和滑动的速率依赖性
6. Two types of magnetic shape-memory effects from twinned microstructure and magneto-structural coupling in Fe1+yTe [O] . Sahana Rößler, Cevriye Koz, Zhaosheng Wang, 2019

机译：Fe1 + yTe中孪生微观结构和磁-结构耦合的两种磁性形状记忆效应
7. The Role of Twinned and Detwinned Structures on Memory Behaviour of Shape Memory Alloys [O] . O. Adiguzel 2016

机译：孪晶和被剔除结构在形状记忆合金记忆行为中的作用
8. Model of shape memory materials with hierarchical twinning: Statics and dynamics [R] . Saxena, A. , Bishop, A. R. , Shenoy, S. R. , 1995

机译：具有分层结对的形状记忆材料模型：静力学和动力学

Twinned structure for shape memory: First-principles calculations

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