二元金属合金脆化势的从头算计算汇编。
A compilation of ab-initio calculations of embrittling potencies in binary metallic alloys.
作者信息
Gibson Michael A, Schuh Christopher A
机构信息
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, USA.
出版信息
Data Brief. 2015 Dec 1;6:143-8. doi: 10.1016/j.dib.2015.11.024. eCollection 2016 Mar.
Abstract
Segregation-induced changes in interfacial cohesion often control the mechanical properties of metals. The change in the work of separation of an interface upon segregation of a solute to the interface, termed the embrittling potency, is an atomic-level quantity used to predict and understand embrittlement phenomena. We present a compilation of calculations of embrittling potencies, along with references for these calculations. A discussion of this data is made in a separate article (Gibson and Schuh, 2016 [1]).
摘要
偏析引起的界面内聚能变化通常控制着金属的力学性能。溶质偏析到界面时界面分离功的变化，称为脆化势，是一个用于预测和理解脆化现象的原子级量。我们给出了脆化势计算的汇总以及这些计算的参考文献。在另一篇文章（Gibson和Schuh，2016 [1]）中对这些数据进行了讨论。
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J Phys Condens Matter. 2014 Apr 2;26(13):135004. doi: 10.1088/0953-8984/26/13/135004. Epub 2014 Mar 13.
2
Effect of iron additions on intergranular cohesion in chromium.添加铁对铬中晶间结合力的影响。
J Phys Condens Matter. 2009 Dec 2;21(48):485002. doi: 10.1088/0953-8984/21/48/485002. Epub 2009 Oct 30.
3
Effect of alloying additions on the hydrogen-induced grain boundary embrittlement in iron.合金元素对铁中氢致晶界脆化的影响。
J Phys Condens Matter. 2011 Jan 12;23(1):015501. doi: 10.1088/0953-8984/23/1/015501. Epub 2010 Dec 6.
4
Effects of segregated Cu on an Fe grain boundary by first-principles tensile tests.第一性原理拉伸试验中分离的 Cu 对 Fe 晶界的影响。
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5
First principles determination of the effects of phosphorus and boron on iron grain boundary cohesion.磷和硼对铁晶界内聚力影响的第一性原理确定
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6
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