Embedded-atom-method functions for the body-centered-cubic iron and hydrogen

Mao Wen; Xue-Jun Xu; Seiji Fukuyama

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Embedded-atom-method functions for the body-centered-cubic iron and hydrogen

机译：体内原子立方铁和氢的嵌入式原子方法功能

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A new reliable embedded atom method potential for hydrogen in body-centered-cubic (bcc)iron is developed by fitting not only to the properties of hydrogen in a perfect bcc iron lattice but also to the properties of hydrogen binding to vacancies. The validity of the potential is examined by calculating the properties of hydrogen trap binding to surfaces and dislocations that are in good accordance with the experiments. A brief application of the potential by molecular dynamic simulation reveals that Hydrogen accumulated ahead of the crack tip induces serious hydrogen embrittlement.

机译：通过不仅适合于完美bcc铁晶格中的氢的性质，而且还适合与空位结合的氢的性质，开发了一种新的可靠的原子嵌入体心立方（bcc）铁中氢的可靠方法。通过计算与实验完全吻合的氢陷阱与表面和位错结合的特性，可以检查电势的有效性。通过分子动力学模拟对电势的简单应用表明，在裂纹尖端之前积累的氢会引起严重的氢脆。

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来源
《Journal of Materials Research》 |2001年第12期|p.3496-3502|共7页
作者
Mao Wen; Xue-Jun Xu; Seiji Fukuyama;
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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类工程材料学;
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机译：铁-铁氢化酶的二铁模型产生电催化制氢的机理：质子离解常数和电极还原电位的密度泛函理论研究
2. Hydrogenation properties of nanocrystalline Ti-V-Mn body-centered-cubic alloys [J] . Balcerzak M. International journal of hydrogen energy . 2020,第31期

机译：纳米晶体Ti-V-Mn体为立立方合金的氢化性能
3. Preparation and hydrogenation of body-centered-cubic TiCr_2 alloy [J] . Y.Q. Hu, H.F. Zhang, C. Yan Materials Letters . 2004,第5期

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4. Chemical Functions of Single and Double NH—S Hydrogen Bond in Iron-Sulfur Metalloproteins; Model Ligands with Cys-containing Peptide and Simple Acylaminobenzenethiolate [C] . Akira Nakamura, Norikazu Ueyama NATO Advanced Research Workshop on Nuclear Magnetic Resonance of Paramagnetic Macromolecules . 1995

机译：铁 - 硫金属蛋白单和双NH-S氢键的化学功能;模型配体与含Cys的肽和简单的酰基氨基苯甲酸酯
5. Binuclear organometallic iron compounds as structural and functional models for the active site of iron-only hydrogenase. [D] . Zhao, Xuan. 2002

机译：双核有机金属铁化合物作为仅铁氢化酶活性位点的结构和功能模型。
6. Iron Pyrite Nanocrystals: A Potential Catalyst forSelective Transfer Hydrogenation of Functionalized Nitroarenes [O] . Menuka Adhikari, Anuradha Singh, Elena Echeverria, 2020

机译：黄铁矿纳米晶体：潜在的催化剂功能化硝基芳烃的选择性转移加氢
7. Preparation and hydrogenation of body-centered-cubic TiCr2 alloy [O] . Hu Y.Q., Zhang H.F., Yan Cheng, 2004

机译：体心立方TiCr2合金的制备与加氢
8. Deep inelastic structure functions from electron scattering on hydrogen, deuterium, and iron at 0.6 GeV(sup 2) = or < Q(sup 2) = or < 30.0 GeV(sup 2). [R] . Whitlow, L. W. 1990

机译：深非弹性结构的作用是在0.6 GeV（sup 2）=或

Embedded-atom-method functions for the body-centered-cubic iron and hydrogen

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