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【分享】Calculation of Ideal strength by ab initio DFT
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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+1,VIP+0):谢谢讨论！ 10-21 19:59
zeoliters(金币+1,VIP+0):谢谢讨论！ 10-21 19:59
| 我也正在做这方面的工作，但是计算结果不对。主要是晶体学投影或者重新定义晶体取向方法不太明白，不知道可否提供些资料看看，谢谢！邮箱是ejzhao@ciac.jl.cn |
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zeoliters(金币+2,VIP+0):谢谢回帖讨论！ 10-21 20:00
zeoliters(金币+2,VIP+0):谢谢回帖讨论！ 10-21 20:00
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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 ] |
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关于术语（比如ab initio）的应用有时确实令人为难。在计算化学领域，对于如何区分ab initio，first principles 和density functional theory 的讨论确实很多，不同观点也很明显。 比如Prof. Hafner 研究组(VASP） 就将Hartree-Fock看作一种DFT 参照Hafner, J. J Comput Chem 2008, 29, 2044.， ...the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations ... 其文章广泛使用ab initio ...However, even with the radical simplification introduced by DFT, ab initio calculations for solids were restricted, for a long time, to simple systems with small unit cells... ...VASP is a plane-wave code for ab-initio density-functional calculations... 而M C Prof. Payne (CASTEP) 对区别很明确J. Phys.: Condens. Matter 14 (2002) 2717–2744）， ..First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory... 详细介绍参照各自的文章。本人不敢妄加判断谁对谁错，这里贴出各自不同观点供大家参考，根据情况还是自己判断吧  [ Last edited by zrfssh on 2009-10-23 at 17:10 ] |
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