Temperature-dependent structure evolution in liquid gallium

Journal Article · Sat Apr 01 00:00:00 EDT 2017 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2017.02.038· OSTI ID:1377398

Xiong, L. H.; Wang, X. D.; Yu, Q.; Zhang, H.; Zhang, F.; Sun, Y.; Cao, Q. P.; Xie, H. L.; Xiao, T. Q.; Zhang, D. X.; Wang, C. Z.; Ho, K. M.; Ren, Y.; Jiang, J. Z.

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 selfdiffusion, 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.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: USDOE Office of Science - Office of Basic Energy Sciences - Scientific User Facilities Division; National Natural Science Foundation of China (NSFC); USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; National Key Research and Development Program of China; Fundamental Research Funds for the Central Universities
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1377398
• Journal Information: Acta Materialia, Journal Name: Acta Materialia Vol. 128; ISSN 1359-6454
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

ab initio molecular dynamics
liquid gallium
structural evolution
thermodynamical properties
x-ray diffraction