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Updated: Mar 25, 2026

Synthesis and Microdiffraction at Extreme Pressures and Temperatures
Published on: October 7, 2013
Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search
Jingming Shi1, Wenwen Cui1, José A Flores-Livas2
1Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
Abstract:
Barium silicides are versatile materials that have attracted attention for a variety of applications in electronics and optoelectronics. Using an unbiased structural search based on a particle-swarm optimization algorithm combined with density functional theory calculations, we investigate systematically the ground-state phase stability and the structural diversity of Ba-Si binaries under high pressure. The phase diagram turns out to be quite intricate, with several compositions stabilizing/destabilizing as a function of pressure. In particular, we identify novel phases of BaSi, BaSi2, BaSi3, and BaSi5 that might be synthesizable experimentally over a wide range of pressures. Our results not only clarify and complete the previously known structural phase diagram, but also provide new insights for understanding the Ba-Si binary system.
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