Initial Stages of Sintering of TiO_2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations

机译：TiO_2纳米粒子烧结的初始阶段：可变电荷分子动力学模拟

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Variable-charge molecular dynamics simulation of 32 TiO_2-nanoparticles with diameter 60A is performed for 40 ps at 1 GPa and 1,400 K for both rutile and anatase phases, to investigate their phase-dependent sintering mechanisms. In the rutile case, the nanoparticles rotate around their centers during the first 20 ps. Varying degrees of neck formation between neighboring rutile-nanoparticles are found at ～40 ps. In the anatase case, the nanoparticles maintain their original orientations. Similar degrees of neck formation are observed at contacting regions of the anatase nanoparticles.

机译：以金红石相和锐钛矿相分别在1 GPa和1,400 K下对40 ps的直径为60A的32个直径为60A的TiO_2纳米粒子进行可变电荷分子动力学模拟，以研究其相变烧结机理。在金红石型情况下，纳米颗粒在最初的20 ps内绕其中心旋转。在〜40 ps处发现相邻的金红石纳米颗粒之间的颈部形成程度不同。在锐钛矿的情况下，纳米颗粒保持其原始取向。在锐钛矿纳米颗粒的接触区域观察到相似的颈部形成程度。

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《Symposium on Structure and Mechanical Properties of Nanophase Materials- Theory and Computer Simulation vs. Experiment Nov 28-30, 2000, Boston, Massachusetts, U.S.A.》|2000年|p.7.6.1-7.6.6|共6页
会议地点 Boston MA(US);Boston MA(US)
作者
Shuji Ogata; Hiroshi lyetomi; Kenji Tsuruta; Fuyuki Shimojo; Aiichiro Nakano; Priya Vashishta; Rajiv K. Kalia; Chun-K. Loong;
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Department of Applied Sciences, Yamaguchi University, Ube 755-8611, Japan;

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正文语种 eng
中图分类一般工业技术;
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Initial Stages of Sintering of TiO_2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations

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