(100)应变对立方相Ca_2P_(0.25)Si_(0.75)光电特性的影响

采用基于密度泛函理论（DFT）的第一性原理赝势平面波方法对（100）应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行了模拟计算。计算结果表明：在90%~100%的压应变范围,立方相Ca2P0.25Si0.75的带隙随着压应变增加逐渐减小;在100%~102%张应变范围,带隙随着张应变增加逐渐增大,张应变为102%时,带隙达到最大,Eg=0.513 9 eV;当张应变大于102%,立方相Ca2P0.25Si0.75转化为间接带隙半导体。在102%~120%应变范围,带隙随着应变增大而减小。当施加应变后立方相Ca2P0.25Si0.75的光学性质发生显著变化：增加压应变,立方相Ca2P0.25Si0.75的介电常数、折射率及吸收系数逐渐增加;增加张应变,反射率增加。因此,采用（100）应变可调制立方相Ca2P0.25Si0.75的能带结构和光学常数,是一种有效调节其光电传输性能的手段。

INFLUENCES OF MICRO-ALLOY AND HEAT-TREATMENT PROCEDURE ON THE HARDENING OF DJ108TI ALLOY

The influences of micro alloy and heat treatment procedure on the hardening of DJ108Ti alloy, which is based on the electrolytic Al Si(2 05%) Ti(0 25%) Fe(0 30%) multi component alloy, have been investigated. The results indicate that the micro alloy based on the multi component alloy makes α Al dendrites in DJ108Ti alloy refined; that the improved heat treatment procedure makes the eutectic Si phases granulated , the Fe phase refined, and the strengthening phases of Mg2Si and Al2Cu fully precipitated. The micro alloy and the heat treatment procedure harden DJ108Ti alloy and benefit the abrasion resistance of the alloy