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The cell volume of Mo 5 Si 3 is more than 5. However, the bulk modulus of MoSi 2 is smaller than that of Mo 5 Si 3.

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In the structure of Mo 5 Si 3 contained are a lot of -Si-Mo-Si- chains so that its bulk modulus is relatively high. Values of structure parameters a , b , c , bulk modulus B 0 , pressure derivative , and elastic constants C 11 , C 33 of the Mo—Si system, compared with previous results of Mo, Si, Mo 5 Si 3 , and MoSi 2.

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We made a least-squares fitting on axis, and the fitting results yield. Both a - and c -lattice constants show a gentle decrease upon compression. MoSi 2 :. Mo 5 Si 3 : Here, P 0 and are standard atmospheric pressure and the unit cell volume under normal pressure.

The results show the compressive behaviors of the a -axis and the c -axis of MoSi 2 and Mo 5 Si 3 under high pressure. The compression curve is fitted to the highest pressure point.

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Figure 4 shows the compressive behaviors in the a -axis and the c -axis directions for both materials. However, the anisotropy of MoSi 2 is more distinct than that of Mo 5 Si 3. In general, the compressibility of the material is described by the elastic constants. The elastic constants C 11 , C 22 , and C 33 represent respectively the compressibilities in the a , b , and c directions. For MoSi 2 , with ; however, for Mo 5 Si 3 , with.


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The crystal structure of MoSi 2 can be simply described as the accumulation of Mo and Si atoms along the c -axis. In the B silicon atoms layer, the Si atoms of the MoSi 2 material are not only arranged on the a — b plane, but also form an angle with respect to the a — b plane; thus, the specially puckered B layers structure may enhance incompressibility in the c direction.

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In addition, the directional electronic repulsion between the silicon atoms and molybdenum atoms aligned along the c -axis can reduce the pressure induced compression in the c direction. However, unlike the Mo atom, the four Si atoms in the A molybdenum atoms layer are in the same plane and the layer has only one Si atom. Owing to the fact that the weak metallic bond between atoms of molybdenum is the significantly important framework, the compressibility along the a -axis is strengthened.

Mo and Si of atoms are alternately arranged in each unit cell. We speculate that it is this particular structure that leads to Mo 5 Si 3 with less anisotropy, linear compressions in the a -axis and the c -axis almost simultaneously. However, the a -axis is more likely to be compressed from the overall point of view. Gray solid spheres represent Mo atoms and blue solid balls are Si atoms.


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MoSi 2 and Mo 5 Si 3 are found to have a stable tetragonal structure with a maximum pressure of As the pressure increases, the unit cell volumes of MoSi 2 and Mo 5 Si 3 are gradually reduced. The MoSi 2 c -axis compression rate is significantly smaller than the a -axis, but for Mo 5 Si 3 the a -axis is less than c -axis, which reveals the anisotropies of both materials are determined by the structure of the material itself. Our study thus contributes to the design of new high temperature refractory composite materials through providing a practical guideline by considering multiple combined factors that may influence their performances in Mo—Si systems.

Cite this Article. Structural stability of ultra-high temperature refractory material MoSi 2 and Mo 5 Si 3 under high pressure. Chinese Physics B , , 26 5 : These phenomena suggest that MoSi 2 and Mo 5 Si 3 maintain their crystal structures but with reduced crystallinity. When the pressure reaches a maximum value of Red line: calculated curve, black short lines: Bragg position, forks type: experimental curve, blue lines: difference curve.

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Figure 3 shows the pressure evolutions of the unit-cell parameters for MoSi 2 and Mo 5 Si 3 , where the line is the fit to data. In the range of experimental error allowed, the unit-cell volume decreases with increasing pressure. The pressure-volume curves for MoSi 2 and Mo 5 Si 3 are fitted to the best Birch—Murnaghan EOS [ 21 , 22 ] where V 0 , B 0 , and refer to the unit cell volume, the isothermal bulk modulus, and its first-order derivative at zero pressure for the mixed sample. The bulk modulus B 0 and its pressure derivative in the experiment are obtained by fixing the zero-pressure volume V 0 at its measured value.

The bulk moduli of MoSi 2 and Mo 5 Si 3 are determined to be It has been reported that the bulk elastic modulus of MoSi 2 was obtained to be The theoretical calculation value is obtained by using an ideal state model. ADXRD with synchrotron radiation source is the most effective experimental method of measuring the bulk moduli of materials. As can be seen from Fig. Therefore, the experimental results are reliable and meaningful. It is found from Table 1 that the bulk modulus of the silicon-molybdenum compound is between the bulk moduli of Mo and Si, i. The bulk modulus of Mo 5 Si 3 The discrepancies between the bulk moduli of MoSi 2 and Mo 5 Si 3 may be explained partially by the fact that the differences in the structure among their crystals lead to differences in their bulk modulus.

The cell volume of Mo 5 Si 3 is more than 5. However, the bulk modulus of MoSi 2 is smaller than that of Mo 5 Si 3. In the structure of Mo 5 Si 3 contained are a lot of -Si-Mo-Si- chains so that its bulk modulus is relatively high. Values of structure parameters a , b , c , bulk modulus B 0 , pressure derivative , and elastic constants C 11 , C 33 of the Mo—Si system, compared with previous results of Mo, Si, Mo 5 Si 3 , and MoSi 2. We made a least-squares fitting on axis, and the fitting results yield.

Both a - and c -lattice constants show a gentle decrease upon compression. MoSi 2 :. Mo 5 Si 3 : Here, P 0 and are standard atmospheric pressure and the unit cell volume under normal pressure. The results show the compressive behaviors of the a -axis and the c -axis of MoSi 2 and Mo 5 Si 3 under high pressure. The compression curve is fitted to the highest pressure point. Figure 4 shows the compressive behaviors in the a -axis and the c -axis directions for both materials. However, the anisotropy of MoSi 2 is more distinct than that of Mo 5 Si 3.

In general, the compressibility of the material is described by the elastic constants.

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The elastic constants C 11 , C 22 , and C 33 represent respectively the compressibilities in the a , b , and c directions. For MoSi 2 , with ; however, for Mo 5 Si 3 , with.