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[資源]
【分享】Calculation of Ideal strength by ab initio DFT
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采用第一性原理計算力學(xué)性質(zhì)一直僅限于彈性常數(shù)等近于平衡的物性的計算。最近關(guān)于理想強度的計算得到了進一步的發(fā)展，比如說以下參考文獻 （最近，只要配合晶體學(xué)投影或者重新定義晶體取向方法，各向異性的力學(xué)強度可以很方便的計算出來）。本人覺得大家可能會對其感興趣。 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(金幣+2,VIP+0):謝謝回帖討論！ 10-21 20:00
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DFT 是密度泛函理論，不知樓上的想闡明什么 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 的介紹 From Wikipedia, the free encyclopedia 參照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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| 我也正在做這方面的工作，但是計算結(jié)果不對。主要是晶體學(xué)投影或者重新定義晶體取向方法不太明白，不知道可否提供些資料看看，謝謝！郵箱是ejzhao@ciac.jl.cn |
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