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Nonthermal solid-to-solid phase transitions in tungsten

机译:钨中的非固态固相转变

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The ab initio calculations of phonon dispersions and nonthermal forces along structural deformation paths were used to study nonthermal solid-to-solid phase transitions in photoexcited tungsten. We assumed that electronic excitation can be described by an electronic temperature and demonstrated that nonthermal, i.e., caused purely by electronic excitation, bcc-to-fcc and bcc-to-hcp phase transitions can occur for electronic temperatures between 1.7 and 4.3 eV. These transitions result from soft modes along the Σ line of the Brillouin zone. Structural path calculations at different electronic temperatures indicate that both transitions are likely to take place in nonequilib-rium conditions. We further predict that transient fcc and hcp phases of tungsten could be observed for several ps.
机译:沿结构变形路径的​​声子色散和非热力的从头算计算被用于研究光激发钨中非热固-固转变。我们假定电子激发可以用电子温度来描述,并证明非热的,即纯粹由电子激发引起的,电子温度在1.7至4.3 eV之间时,可能发生bcc-fcc和bcc-hcp的相变。这些过渡是由布里渊区Σ线上的柔和模式引起的。在不同电子温度下的结构路径计算表明,两种转变都可能在非平衡条件下发生。我们进一步预测,可以观察到钨的瞬态fcc和hcp相持续数ps。

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