The Effects of Carbon Content on the Anisotropic Deformation Mechanism of Boron Carbide.
The Effects of Carbon Content on the Anisotropic Deformation Mechanism of Boron Carbide.
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碳含量对碳化硼各向异性变形机理的影响
DOI：
10.3390/ma11101861
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发表时间：
2018-09-29
期刊：
影响因子：
--
通讯作者：
Wu Y
中科院分区：
文献类型：
--
作者：
Li J;Liu L;Xu S;Zhang J;Wu Y
基于密度泛函理论，通过第一性原理计算，研究了碳含量对碳化硼材料力学性能和变形机制的影响。研究了B12-CBC(13.33%C)和B10-CC(28.75%C)，并与常规B11CP-CBC(20.0%C)进行了比较。结果表明，碳含量最低的B10-CC具有最高的强度和硬度，而韧性最低。随着碳含量的增加，菱面体对称性将被打破，三原子链将被双原子碳链取代。这些变化可能对其各向异性变形机制产生影响。对于B12-CBC，二十面体的破坏没有弯曲三原子链，导致沿c轴压缩的结构破坏；而沿a轴压缩，形成新的B-B键，导致不可恢复的变形；然后逐渐破坏，直到完全破坏。对于B10-CC，各向异性变形机制不明显。对于两个加载方向，B-CP键的断裂导致应力下降，表明结构开始破坏。最后，二十面体被完全破坏，导致结构失效。
The effects of carbon content on the mechanical properties and deformation mechanisms of boron carbides were investigated by first-principles calculations, based on the density functional theory. The B12–CBC (13.33 at % C) and B10–CC (28.75 at % C) were studied and then compared with the deformation of regular B11CP–CBC (20.0 at % C). The results show the B10–CC, which has the lowest carbon content, has the highest strength and hardness as well as the lowest toughness. With the increase of carbon content, the rhombohedral symmetry will be broken and the three-atoms chains will be replaced by diatomic carbon chains. These changes may have an influence on their anisotropic deformation mechanisms. For the B12–CBC, the destruction of icosahedra without bending three-atom chains causes structural failure for compression along the c axis; while for compression along the a axis, new B–B bonds are formed, causing an unrecoverable deformation; then it is gradually destroyed until full destruction. For the B10–CC, the anisotropic deformation mechanism is not obvious. For both loading directions, the breakage of B–CP bonds causes the stress to drop, suggesting that the structure is beginning to be destroyed. Finally, the icosahedra are fully destroyed, resulting in structural failure.
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