Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys.
Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys.
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金属和金属间合金中氢的嵌入原子间势。
DOI：
10.1103/physrevb.54.9765
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Abriata
中科院分区：
文献类型：
--
作者：
Ruda;Farkas;Abriata
金属中 H 的嵌入原子型原子间势已被开发出来。电势是通过拟合程序构建的，涉及 H 在各种金属中溶解的热力学热以及 H 溶解时主晶格的体积膨胀。电势的开发方式是将氢的相同函数用于所有考虑的金属，所得电势集适用于研究合金中的氢效应。考虑的纯金属有 Ni、Al、Ti、Zr 和 Fe。使用已开发的电势与金属间化合物系统的现有电势相结合，研究了由这些金属（TiAl、${\mathrm{Ti}}_{3}$Al、NiAl、${\mathrm{Ni}}_{3}$Al、NiTi 和 FeAl）形成的各种金属间合金中氢的溶解热。对于 Ni 的情况，还模拟了主体中吸收的氢增加的影响。 \textcopyright{} 1996 美国物理学会。
Interatomic potentials of the embedded-atom type have been developed for H in metals. The potentials are constructed through a fitting procedure involving the thermodynamic heat of solution of H in the various metals and the volume expansion of the host lattice upon the dissolution of H. The potentials have been developed in such a way that the same functions for hydrogen are used for all the metals considered and the resulting set of potentials is suitable for the study of hydrogen effects in alloys. The pure metals considered are Ni, Al, Ti, Zr, and Fe. The heats of solution of hydrogen in various intermetallic alloys formed by these metals (TiAl, ${\mathrm{Ti}}_{3}$Al, NiAl, ${\mathrm{Ni}}_{3}$Al, NiTi, and FeAl) have been studied using the developed potentials in conjunction with existing potentials for the intermetallic systems. The effects of increasing hydrogen absorbed in the host are also simulated for the case of Ni. \textcopyright{} 1996 The American Physical Society.