Chemical order in liquid As2Se3 at high temperatures obtained by X-ray scattering and reverse Monte Carlo modeling

• Published in: Journal of non-crystalline solids Vol. 366; pp. 22 - 29
• Main Authors: Inui, Masanori, Kajihara, Yukio, Kimura, Koji, Fukumaru, Takayuki, Matsuda, Kazuhiro, Yao, Makoto
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier B.V 15-04-2013; Elsevier
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; First sharp diffraction peak; Liquid metals and alloys; Liquid mixtures; Partial structure factors; Physics; Reverse Monte Carlo; Structure of solids and liquids; crystallography; Studies of specific liquid structures; X-ray diffraction and scattering; X-ray scattering; X-ray scattering (including small-angle scattering); Reverse Monte Carlo; Partial structure factors; X-ray scattering; Liquid mixtures; First sharp diffraction peak; Temperature dependence; Coordination number; Reverse Monte Carlo method; Structure factors; Molecular dynamics method; Theoretical study; Medium range order; High temperature; Pair distribution function; Liquid structure; Synchrotron radiation
• ISSN: 0022-3093; 1873-4812
• DOI: 10.1016/j.jnoncrysol.2013.01.035

X-ray scattering experiments for liquid As2Se3 were carried out at high temperatures up to 1673K at 6MPa, using synchrotron radiation at SPring-8 in Japan, and the structure factor with reasonably nice statistics is obtained. The first peak position in the pair distribution function slightly shifts to smaller distance and the first minimum at 2.7Å develops, as the metallic properties are enhanced with increasing temperatures. A first sharp diffraction peak at 1.2Å−1 in the structure factor becomes broad with an increasing temperature. The partial structure factors in liquid As2Se3 were deduced by Reverse Monte Carlo modeling constrained by partial coordination number fractions reported by the first principles molecular dynamics simulations. Chemical order correlated with the medium range order expected by the first sharp diffraction peak is discussed on the basis of results from the Reverse Monte Carlo modeling.
► X-ray scattering experiments for liquid As2Se3 at high temperatures using SR ► The structure factor S(Q) obtained has nice statistics. ► Partial structure factors were deduced by Reverse Monte Carlo modeling. ► The FSDP is analyzed based on the deduced partial structure factors.