《Table 1 Comparison of elastic constants calculated in this work with precious other calculation (Ca

《Table 1 Comparison of elastic constants calculated in this work with precious other calculation (Ca   提示:宽带有限、当前游客访问压缩模式
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《第一性原理研究点缺陷对B2结构NiAl合金性能的影响(英文)》


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The lattice parameter optimized in this paper is 0.2899 nm,which coincides with other theoretical data 0.2870 nm[18]and the experimental data 0.2886 nm[22].The calculated elastic constants as shown in Table 1 also fit perfectly other calculation data[17,18]and experimental data[23,24],proving that the proposed computational methodology is perfect for our current purpose and our geometry optimizations results are reliable.