QUANTUM-MECHANICAL SIMULATION OF THE ELASTIC PROPERTIES OF TITANIUM CARBIDE AND TUNGSTEN CARBIDE NANOPARTICLES

V. G. Zavodinsky; M. A. Kulik; A. A. Gnidenko

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QUANTUM-MECHANICAL SIMULATION OF THE ELASTIC PROPERTIES OF TITANIUM CARBIDE AND TUNGSTEN CARBIDE NANOPARTICLES

机译：碳化钛和碳化钨纳米粒子的力学性能的量子力学模拟

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Using the method of the density functional theory combined with the method of pseudopotentials, the mechanical properties of titanium carbide nanoparticles having a cubic structure and tungsten carbide nanoparticles with cubic and trigonal geometry have been investigated. Equilibrium atomic configurations of nanoparticles have been obtained and the dependence of elastic modulus on linear deformation has been determined. The magnitude of the elastic modulus depends on the size and geometry of the particles studied. In general, the elastic modulus decreases as the particle size increases.

机译：结合密度泛函理论的方法和伪势方法，研究了具有立方结构的碳化钛纳米颗粒和具有立方和三角几何形状的碳化钨纳米颗粒的力学性能。获得了纳米粒子的平衡原子构型，并确定了弹性模量对线性变形的依赖性。弹性模量的大小取决于所研究颗粒的大小和几何形状。通常，弹性模量随着粒径的增加而降低。

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来源
《International journal of nanomechanics science and technology》 |2012年第4期|283-295|共13页
作者
V. G. Zavodinsky; M. A. Kulik; A. A. Gnidenko;
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作者单位

Institute of Material Science, Khabarovsk Research Center, Far-East Branch of the Russian Academy of Sciences, 8, Vakhov Str., Khabarovsk, 680000, Russia;

Institute of Material Science, Khabarovsk Research Center, Far-East Branch of the Russian Academy of Sciences, 8, Vakhov Str., Khabarovsk, 680000, Russia;

Institute of Material Science, Khabarovsk Research Center, Far-East Branch of the Russian Academy of Sciences, 8, Vakhov Str., Khabarovsk, 680000, Russia;

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正文语种 eng
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titanium carbide; tungsten carbide; nanoparticles; elastic modulus; abinitio calculations;

机译：碳化钛碳化钨纳米粒子弹性模量从头算;

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6. Toxicity of Tungsten Carbide and Cobalt-Doped Tungsten Carbide Nanoparticles in Mammalian Cells in Vitro [O] . Susanne Bastian, Wibke Busch, Dana Kühnel, 2009

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8. Ballistic Evaluation of rolled Homogeneous Steel Armor with Tungsten Carbide and Titanium Carbide Facing [R] . Piccione, D. A. 1960

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QUANTUM-MECHANICAL SIMULATION OF THE ELASTIC PROPERTIES OF TITANIUM CARBIDE AND TUNGSTEN CARBIDE NANOPARTICLES

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