Zr2Cu中压致赝原子键型塌缩导致的等结构相变的第一性原理预测.docVIP

  Pressure-induced pseudoatom bonding collapse and  5 10 15 20 25 30 35 40 45 isosymmetric phase transition in Zr2Cu: first-principles predictions# NING Jinliang, ZHANG Xinyu, ZHANG Suhong, SUN Na, WANG Limin, MA Mingzhen, LIU Riping** (State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China) Abstract: The structural evolution of tetragonal Zr2Cu has been investigated under high pressures up to 70 GPa by means of density functional theory. Our calculations predict a pressure-induced isosymmetric transition where the tetragonal sym