A liquid-liquid transition can exist in monatomic transition metals with a positive melting slope.

ABSTRACT: Liquid-liquid transitions under high pressure are found in many elemental materials, but the transitions are known to be associated with either sp-valent materials or f-valent rare-earth elements, in which the maximum or a negative slope in the melting line is readily suggestive of the transition. Here we find a liquid-liquid transition with a positive melting slope in transition metal Ti from structural, electronic, and thermodynamic studies using ab-initio molecular dynamics calculations, showing diffusion anomaly, but no density anomaly. The origin of the transition in liquid Ti is a pressure-induced increase of local structures containing very short bonds with directionality in electronic configurations. This behavior appears to be characteristic of the early transition metals. In cont

SUBMITTER: Lee B 

PROVIDER: S-EPMC5071854 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature