489 / 2019-03-18 19:24:44

Unexpected pressure-induced decomposition of binary lanthanum intermetallic compounds

pressure-induced decomposition,lanthanum intermetallic compounds,crystal structure prediction

全体主题 > High Pressure Physics and Materials Science

Recently, lanthanum intermetallic compounds have attracted many attentions due to their automobile and aerospace applications. It is necessary to investigate their properties under extreme conditions, such as high pressures, to further explore their potential applications. Here, we extensively examine the high-pressure properties of a series of lanthanum intermetallic compounds (Be-, Mg-, Al-, Ga-, In-, Tl-, Pb-, and Bi-La) by combining particle swarm optimization and first-principles calculations. We find the unexpected pressure-induced decomposition behavior in these compounds, which will certainly affect their applications at high pressure. We further analyze electronegativity, bulk modulus and atomic radius of the metals to understand the underlying mechanisms of the decomposition. Our findings may have important implications for other binary compounds, for example, yttrium intermetallic compounds.