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首页> 外文期刊>Modelling and simulation in materials science and engineering >Analysis of dissociation of 〈c〉 and 〈c + a〉 dislocations to nucleate (1 0 ?1 2) twins in Mg
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Analysis of dissociation of 〈c〉 and 〈c + a〉 dislocations to nucleate (1 0 ?1 2) twins in Mg

机译:Mg中位错解离成核(1 0?1 2)孪晶的分析

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A mechanism for (1 0 ?1 2) twin nucleation in Mg is studied in which edge 〈c〉 and mixed 〈c+a〉 lattice dislocations dissociate into a stable twin, having at least the minimum 6-layer thickness formed by three glissile twinning dislocations, plus a residual stair rod dislocation. Continuum dislocation theory is used to compute the energy of the initial and final states of the proposed dissociation process, using the twin boundary energy computed by density functional theory. For the 〈c〉 dislocation, the proposed dissociation is energetically favorable. An alternative dissociation path into partials on two {1 0 ?1 1}-type pyramidal planes is possible, as seen in an atomistic analysis, and the continuum analysis predicts this alternative path to be more favorable than the twin process. For the 〈c + a〉 dislocation, the continuum model also predicts that dissociation into the twinned structure is energetically favorable for 6-layer and thicker twins. In both 〈c〉 and 〈c + a〉 cases, the equilibrium twin length is predicted to increase with increasing applied resolved shear stress and grow unstably beyond a critical stress. Atomistic simulations of these processes are then performed. For 〈c〉, a twinned structure is stable under zero loading but with higher energy than the alternative dissociation on two {1 0 ?1 1} planes. Under a positive applied strain of 4%, resolved on the twin plane, the twinning structure grows while under a negative applied strain of -3%, it reverts back to the alternative low-energy dissociated configuration on the pyramidal planes. For the mixed 〈c + a〉 dislocation, the atomistic models predict that the dissociation into twinning dislocations does not occur spontaneously at zero applied strain but there is a stable twinned region at finite applied loads. These results demonstrate that dislocation-assisted mechanisms for twinning in Mg, initiating from lattice dislocations with large Burgers vectors, are physically feasible, and therefore twin nucleation from grain boundaries is not necessarily the dominant mechanism of twinning in Mg.
机译:研究了镁中(1 0?1 2)孪晶成核的机理,其中边和混合的晶格位错解离成稳定的孪晶,至少具有最小的六层厚度,这是由三个易弯曲形成的孪生位错,再加上残余的楼梯杆位错。连续体位错理论用于计算拟离解过程的初始状态和最终状态的能量,并使用密度泛函理论计算的孪晶边界能。对于& c&位错,所提出的离解在能量上是有利的。如在原子分析中所见,在两个{1 0?1 1}型角锥平面上有一条分解成部分的替代解离路径是可能的,并且连续谱分析预测该替代路径比孪生过程更有利。对于位错,连续谱模型还预测,解离成孪晶结构在能量上有利于6层和更厚的孪晶。在& c&和& c + a&两种情况下,预计平衡孪晶长度都随着所施加的分解切应力的增加而增加,并且超过临界应力而不稳定地增长。然后执行这些过程的原子模拟。对于& c&gt ;,孪生结构在零载荷下是稳定的,但是具有比在两个{1 0?1 1}平面上的替代解离更高的能量。在4%的正外加应变下,在孪生面上分解,孪生结构生长,而在-3%的负外加应变下,它恢复成金字塔平面上的低能解离构型。对于混合的位错,原子模型预测在零施加应变下不会自发解离为孪晶位错,但在有限施加载荷下存在一个稳定的孪晶区。这些结果表明,由大Burgers向量从晶格位错开始的位错辅助的孪晶机制在物理上是可行的,因此,晶界的双晶核化不一定是镁孪晶的主要机制。

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