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首页> 外文期刊>Physica, B. Condensed Matter >First-principles study on phase stability and compression behavior of Ti2SC and Ti2AlC
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First-principles study on phase stability and compression behavior of Ti2SC and Ti2AlC

机译：Ti2SC和Ti2AlC的相稳定性和压缩行为的第一性原理研究

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We have performed first-principles study on phase stability and compression behavior of Ti2SC and Ti2AlC. Ti2SC is found to be more stable than Ti2AlC due to its deeper pseudogap, lower density of states at the Fermi level and stronger Ti d-S p hybridization. Ti2SC shows higher stiffness than Ti2AlC when compressed. The calculated bulk modulus is 181 and 162 GPa for Ti2SC and Ti2AlC, respectively. The bond strength of Ti2SC and Ti2AlC becomes greater at high pressures. However, no evidence for any change in the nature of the bonding under pressure is observed.
机译：我们已经对Ti2SC和Ti2AlC的相稳定性和压缩行为进行了第一性原理研究。发现Ti2SC比Ti2AlC更稳定，这是因为Ti2SC的假间隙更深，费米能级的态密度更低以及Ti d-S p杂交更强。压缩后，Ti2SC的刚度高于Ti2AlC。对于Ti2SC和Ti2AlC，计算得出的体积模量分别为181和162 GPa。 Ti2SC和Ti2AlC的结合强度在高压下变得更大。但是，没有观察到在压力下粘合性质发生任何变化的证据。

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