《Table 1 Comparison of relaxed lattice parameters ofα-RDX with experimental data under ambient press

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《运用从头算分子动力学模拟高温耦合爆轰压力条件下α-RDX的分解机理（英文）》

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Note:Values in parentheses correspond to the percentage differences relative to the experimental data.

Here，the PBE-G06 and PBE-TS functionals to fully relaxα-RDX crystals at ambient pressure without any constraint were applied，respectively.Table 1 lists the experimental and relaxed cell parameters ofα-RDX crystal.It is found that calculated lattice parameters by the PBE-TS functional are 2.35%，0.86%，1.68%and 4.93%over the experimental parameters.The PBE-G06 calculation errors are 0.99%，0.26%，0.56%，and 1.72%for lattice constants a，b，and c，respectively.This indicates that the lattice parameters estimated by the PBE-G06 here are much closer to the experimental value than those by the PBE-TS.Therefore，the PBE-G06 functional is much suitable for studyingα-RDX.