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zrfssh

木虫 (小有名气)

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[资源] 【分享】Calculation of Ideal strength by ab initio DFT

采用第一性原理计算力学性质一直仅限于弹性常数等近于平衡的物性的计算。最近关于理想强度的计算得到了进一步的发展，比如说以下参考文献（最近，只要配合晶体学投影或者重新定义晶体取向方法，各向异性的力学强度可以很方便的计算出来）。本人觉得大家可能会对其感兴趣。
Ideal Shear Strengths of fcc Aluminum and Copper
D. Roundy, C. R. Krenn, Marvin L. Cohen, and J. W. Morris
Physical Review Letters 82 2713 (1999)
The ideal strength of tungsten [Inspec]
D. Roundy, C. R. Krenn, Marvin L. Cohen, and J. W. Morris
Philos. Mag. A 81, 1725 (2001).
Zhang, R. F., Sheng, S. H. and Veprek, S. (2007): Mechanical strengths of silicon nitrides studied by ab initio calculations, Appl. Phys. Lett. 90, 191903.
Zhang, R. F., Sheng, S. H. and Veprek, S. (2007): First principles studies of ideal strength and bonding nature of AlN polymorphs in comparison to TiN, Appl. Phys. Lett. 91, 031906.

[ Last edited by wuchenwf on 2009-6-13 at 23:03 ]

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zeoliters(金币+2,VIP+0):谢谢回帖讨论！ 10-21 20:00

DFT 是密度泛函理论，不知楼上的想阐明什么
如下摘自http://en.wikipedia.org/wiki/Computational_chemistry
Density functional theory (DFT) methods are often considered to be ab initio methods for determining the molecular electronic structure, even though many of the most common functionals use parameters derived from empirical data, or from more complex calculations. In DFT, the total energy is expressed in terms of the total one-electron density rather than the wave function.

下面是ab initio 的介绍 From Wikipedia, the free encyclopedia
参照http://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods

The Latin term ab initio means from the beginning and is used in several contexts，
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.[1] The term ab initio indicates that the calculation is from first principles and that no empirical data is used. Robert Parr claims in an interview that the term was first used in a letter to him by David Craig and was put into the manuscript of their paper on the excited states of benzene published in 1950.[2] [3]

The simplest type of ab initio electronic structure calculation is the Hartree–Fock (HF) scheme, in which the instantaneous Coulombic electron-electron repulsion is not specifically taken into account.

[ Last edited by zrfssh on 2009-10-21 at 22:48 ]