New high pressure polymorph of the CaSi2 compound with Laves structure

作者：Bouderba Hichem^*; Beddiaf Raouf

来源：Modern Physics Letters B, 2014, 28(10): 1450080.

DOI：10.1142/S0217984914500808

• Silicides
• Laves phases
• phase stability
• prediction
• ab initio calculations

In the present work, based on first-principles calculations, we show that it is possible to obtain a new high pressure polymorph of the CaSi2 compound with a Laves structure. It corresponds to the MgCu2-type (C15) which is one of the three most important Laves phases. We also show that the two other structures, MgNi2- and MgZn2-types are very competitive energetically and are possible candidates for finite temperature investigations.

• 出版日期2014-4-20