Phase transformation of Cu precipitate in Fe—Cu alloy studied using self-guided molecular dynamics

Y. Abe; S. Jitsukawa

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Phase transformation of Cu precipitate in Fe—Cu alloy studied using self-guided molecular dynamics

机译：利用自导分子动力学研究Fe-Cu合金中Cu沉淀物的相变

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The self-guided molecular dynamics (SGMD) method, which can enhance the conformational sampling efficiency in MD simulations, was applied in investigating the phase transformation of Cu precipitate in a-iron that took place during thermal aging. It was shown that the SGMD method can accelerate calculating the bcc to 9R structure transformation of a small precipitate (even 4.0 nm in size), enabling the transformation without introducing any excess vacancies. The size dependence of the transformation also agreed with that seen in previous experimental studies.

机译：自导分子动力学（SGMD）方法可提高MD模拟中的构象采样效率，用于研究热老化过程中a-铁中Cu沉淀物的相变。结果表明，SGMD方法可以加速计算小沉淀物（甚至大小为4.0 nm）的bcc到9R结构转变，使转变过程中不会引入任何多余的空位。转换的大小依赖性也与以前的实验研究一致。

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《Philosophical Magazine Letters》 |2009年第9期|共9页
作者
Y. Abe; S. Jitsukawa;
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正文语种 eng
中图分类物理学;
关键词
self-guided molecular dynamics; phase transformation; Cu precipitate; alpha-iron; aging; atomic structure; atomistic simulation; martensi-tic transformations; metals; molecular dynamic simulations; nanoscale precipitates;

机译：自导分子动力学;相变;铜沉淀;α-铁;时效;原子结构;原子模拟;马氏体相变;金属;分子动力学模拟;纳米级沉淀;

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1. Phase transformation of Cu precipitate in Fe—Cu alloy studied using self-guided molecular dynamics [J] . Y. Abe, S. Jitsukawa Philosophical Magazine Letters . 2009,第9期

机译：利用自导分子动力学研究Fe-Cu合金中Cu沉淀物的相变
2. Effect of Ni and vacancy concentration on initial formation of Cu precipitate in Fe-Cu-Ni ternary alloys by molecular dynamics simulation [J] . Ke Liu, Li-Juan Hu, Qiao-Feng Zhang, 中国物理：英文版 . 2017,第008期

机译：分子动力学模拟研究Ni和空位浓度对Fe-Cu-Ni三元合金中Cu沉淀初始形成的影响
3. Martensitic transformation of Cu on Ag(001) and Cu on Au(001) studied with classical molecular dynamics [J] . Z. S. Pereira, E. Z. da Silva Physical review . 2009,第11期

机译：用经典分子动力学研究Cu在Ag（001）和Cu在Au（001）上的马氏体转变
4. Electronic Structure of Nanosized bcc Cu Precipitates in Fe-Cu Alloys Studied by Positron 2D-ACAR [C] . Toshinobu Chiba, Yasuyoshi Nagai, Zheng Tang, International Conference on Positron Annihilation . 2004

机译：正电子2D-ACAR研究的Fe-Cu合金中纳米BCC Cu的电子结构沉淀
5. Thermodynamics of nano-scale precipitate-strengthened Fe-Cu and Al-transition-metal systems from first-principles calculations. [D] . Liu, Zhe. 2006

机译：根据第一性原理计算，纳米级析出物强化的Fe-Cu和Al过渡金属系统的热力学。
6. Data on atomic structures of precipitates in an Al-Mg-Cu alloy studied by high resolution transmission electron microscopy and first-principles calculations [O] . Xuanliang Chen, Calin D. Marioara, Sigmund J. Andersen, 2021

机译：通过高分辨率透射电子显微镜和第一原理计算研究了Al-Mg-Cu合金中沉淀物原子结构的数据
7. Influence of θ′ Phase Cutting on Precipitate Hardening of Al–Cu Alloy during Prolonged Plastic Deformation: Molecular Dynamics and Continuum Modeling [O] . Vasiliy S. Krasnikov, Alexander E. Mayer, Victor V. Pogorelko, 2021

机译：θ'相切割对延长塑性变形期间Al-Cu合金沉淀硬化的影响：分子动力学和连续型造型

Phase transformation of Cu precipitate in Fe—Cu alloy studied using self-guided molecular dynamics

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