《Table 5 Mulliken charges of Al Y, Al2Y and Al3Yphasesat different pressure》

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《第一性原理研究Al-Y合金在压力作用下的晶胞结构、力学性质、热力学性质和电子结构（英文）》

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Fig.1 shows the crystal structure of Al Y，Al2Y and Al3Y.Table 1 lists results of calculation for lattice parameters a0，volume V0，formation enthalpies?H，bulk modulus B0 and pr e s s u r e de r i v a t iv e B 0′at 0 G P a，to g e t h e r w it h ot h e r experimental[20，21]and theoretical data[6，7，22]that is available.As shown，the lattice parameter calculated here agrees with the other available data，and the formation enthalpies and bulk modulus are very close to previously reported results.The agreement between theoretical and experimental results indicates the high reliability of the present calculations.