Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations

P. Entel; R. Meyer; K. Kadau; H. C. Herper; e. Hoffmann

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Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations

机译：马氏体转变：第一性原理计算与分子动力学模拟相结合

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Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe_(1-x)Ni_x. While first-principles calculations allow to identify those structures having the lower total energy, molecular-dynamics simulations can be used to trace out the dependence of the transformation on temperature, composition, concentration of defects etc. We have used the method of the semi-empiric embedded-atom potential in the molecular-dynamics simulations which yields remarkable good results for the structural changes.

机译：给出了第一性原理的总能量计算和分子过渡模拟如Fe_（1-x）Ni_x的磁性过渡金属合金的分子动力学模拟结果。虽然第一性原理计算可以识别出总能量较低的结构，但是分子动力学模拟可以用来追踪转变对温度，成分，缺陷浓度等的依赖性。分子动力学模拟中的经验性嵌入原子势能为结构变化产生了显着的良好结果。

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《Zeitschrift fur Physik, B. Condensed Matter》 |1998年第3期|共10页
作者
P. Entel; R. Meyer; K. Kadau; H. C. Herper; e. Hoffmann;
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正文语种 eng
中图分类物理学;
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75.50.Bb Fe and its alloys; 81.30.Kf martensitic transformations; 02.70.Ns molecular dynamics and particle methods;

机译：75.50.Bb Fe及其合金;81.30.Kf马氏体相变;02.70.Ns分子动力学和粒子方法;

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1. Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations [J] . P. Entel, R. Meyer, K. Kadau, Zeitschrift fur Physik, B. Condensed Matter . 1998,第3期

机译：马氏体转变：第一性原理计算与分子动力学模拟相结合
2. Shear-induced martensitic transformations in crystalline polyethylene: Direct molecular-dynamics simulations [J] . Strelnikov I. A., Zubova E. A. Physical review . 2019,第13期

机译：剪切诱导的结晶聚乙烯的马氏体转化：直接分子动力学模拟
3. Shear-induced martensitic transformations in crystalline polyethylene: Direct molecular-dynamics simulations [J] . Strelnikov I. A., Zubova E. A. Physical review, B . 2019,第13期

机译：剪切诱导的结晶聚乙烯的马氏体转化：直接分子动力学模拟
4. First-principles molecular-dynamics simulations of a hydrous silica melt: Hydrogen diffusion mechanisms and electronic properties [C] . Markus Poehlmann, Helmut Schober, Magali Benoit, NSTI(Nano Science and Technology Institute) Nanotechnology Conference and Trade Show(Nanotech 2004) . 2004

机译：含水二氧化硅熔体的第一性原理分子动力学模拟：氢扩散机理和电子性质
5. Martensitic phase transformations in shape-memory alloys: Constitutive modeling and numerical simulation. [D] . Jannetti, Carl V. 2005

机译：形状记忆合金中的马氏体相变：本构模型和数值模拟。
6. Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-Principles Calculations and Molecular Simulations [O] . Wei-Feng Sun, Yu-Xuan Sun, Shu-Ting Zhang, 2018

机译：掺银FAU沸石的储氢，磁性和电致变色作用：第一性原理计算和分子模拟
7. Martensitic transformations: First-principles calculations combined with molecular-dynamics simulations [O] . Martensitic Transformations First-principles Calculations, P. Entel, R. Meyer, 1998

机译：马氏体转变：第一性原理计算与分子动力学模拟相结合
8. First principles calculations for analysis martensitic transformations. [R] . Harmon, B. N., Zhao, G. L., Ho, K. M., 1993

机译：分析马氏体转变的第一原理计算。

Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations

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