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The behaviour of Boron Carbide under shock compression conditions: MD simulation results
Computational Materials Science ( IF 3.3 ) Pub Date : 2021-09-24 , DOI: 10.1016/j.commatsci.2021.110872
Hüseyin C. Çekil 1 , Metin Özdemir 1
Affiliation  

Boron Carbide (B4C) is investigated by molecular dynamics simulations to examine its mechanical behaviour on the dynamics loading. Atomistic shock compression simulations are carried out in [0001] and [101¯0] impact directions for that purpose. Interaction between atoms is defined with reactive force field (reaxFF). Hugoniot curves are obtained and Hugoniot elastic limits (HEL) are determined for both directions. HEL point occurs at about 17 and 24 GPa in [0001] and [101¯0] directions, respectively. Resistance of material to structural deformations is higher for [101¯0] direction compared to [0001]. Three wave fronts develop in shock wave profile in the material. The shock velocity Us - particle velocity Up relations in plastic region has bilinear nature. Amorphous state is observed above impact speeds 2.0 and 3.0 km/s, [0001] and [101¯0] impact directions, respectively. Buckling of C-B-C chains and lattice rotation occur before amorphization, the degree of both of which depends on impact direction and these are considered the causes of deformation. The changes in the structural order of B4C is investigated using radial distribution function (RDF) analysis. Our numerical results compare favourably with available experimental results.



中文翻译:

冲击压缩条件下碳化硼的行为:MD 模拟结果

通过分子动力学模拟研究碳化硼 (B 4 C),以检查其在动态载荷下的机械行为。原子冲击压缩模拟在[0001][101¯0]为此目的的影响方向。原子之间的相互作用由反作用力场 (reaxFF) 定义。获得 Hugoniot 曲线并确定两个方向的 Hugoniot 弹性极限 (HEL)。HEL 点出现在大约 17 和 24 GPa[0001][101¯0]方向,分别。材料对结构变形的抵抗力更高[101¯0] 方向比较 [0001]. 三个波阵面在材料中形成冲击波剖面。冲击速度 - 粒子速度 塑性区域的关系具有双线性性质。在冲击速度 2.0 和 3.0 km/s 以上观察到非晶态,[0001][101¯0]分别影响方向。CBC链的屈曲和晶格旋转发生在非晶化之前,两者的程度取决于冲击方向,这些被认为是变形的原因。使用径向分布函数(RDF) 分析研究B 4 C结构顺序的变化。我们的数值结果与可用的实验结果相比毫不逊色。

更新日期:2021-09-24
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