Temperature-dependent structure evolution in liquid gallium
Abstract
Temperature-dependent atomistic structure evolution of liquid gallium (Ga) has been investigated by using in situ high energy X-ray diffraction experiment and ab initio molecular dynamics simulation. Both experimental and theoretical results reveal the existence of a liquid structural change around 1000 K in liquid Ga. Below and above this temperature the liquid exhibits differences in activation energy for self-diffusion, temperature-dependent heat capacity, coordination numbers, density, viscosity, electric resistivity and thermoelectric power, which are reflected from structural changes of the bond-orientational order parameter Q6, fraction of covalent dimers, averaged string length and local atomic packing. This finding will trigger more studies on the liquid-to-liquid crossover in metallic melts.
- Publication:
-
Acta Materialia
- Pub Date:
- April 2017
- DOI:
- 10.1016/j.actamat.2017.02.038
- Bibcode:
- 2017AcMat.128..304X
- Keywords:
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- Structural evolution;
- Liquid gallium;
- Thermodynamical properties;
- X-ray diffraction;
- ab initio molecular dynamics