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Shimojo, Fuyuki*; Miyata, Yasuhisa*; Sugahara, Takayuki*; Hattori, Takanori; Tsuji, Kazuhiko*
Journal of Physics; Conference Series, 98, p.042016_1 - 042016_4, 2008/00
Times Cited Count：0 Percentile：0.05(Metallurgy & Metallurgical Engineering)The structural and bonding properties of liquid InAs under pressure are investigated by ab initio molecular-dynamics simulations. The calculated structure factors are in good agreement with the recent X-ray diffraction measurements over a wide range of pressure. It is shown that the pressure dependence of the spatial correlation between atoms depends on the species of atomic pairs reflecting the strength of the covalent bonding. A detailed investigation of the pair distribution functions confirms that different pressure-induced structural changes occur below and above 6-10 GPa. It is suggested that such structural changes are related to the reduction of the covalent nature under pressure.
Hattori, Takanori; Tsuji, Kazuhiko*; Miyata, Yasuhisa*; Sugahara, Takayuki*; Shimojo, Fuyuki*
Physical Review B, 76(14), p.144206_1 - 144206_10, 2007/10
Times Cited Count：6 Percentile：31.31(Materials Science, Multidisciplinary)To understand the pressure-induced structural changes of liquid III-V compounds systematically, the pressure dependence of liquid InAs was investigated using the synchrotron X-ray diffraction and an 
molecular dynamics simulation (AIMD). The X-ray diffraction experiments revealed that the liquid changes its compression behavior from a nearly uniform type to a nonuniform one around 9 GPa. Corresponding to this change, the coordination number CN, which is maintained up to 9 GPa, markedly increases from 6.0 to 7.5. The AIMD simulation revealed that this change is related to the change in the pressure dependence of all three pair correlations. In particular, a marked change is observed in the As-As correlation; in the low pressure region the position of the first peak in 
, 
, increases with maintaining the CN
, but in the high pressure region the stops increasing and the CN begins to increase. The results for InAs are compared with those for GaSb and InSb and the systematics of the pressure-induced structural change of liquid III-V compounds are dicussed.
