菱形的对角翻转作为多态变换的基本行为。金属相变能阈的计算
Diagonal flipping of a Rhombus as elementary act of a polymorphic transformation. Calculation of energy threshold for the transformation in metals
摘要：
由两个三角形组成的菱形的对角翻转被认为是金属多晶型转变的基本行为，其中两个三角形的顶点上有原子（离子）。对Fe、Cr和Mn原子占据的菱形顶点的各种组合进行了对角翻转的能量阈值的估计。在Morse原子间相互作用势的框架下计算了能量阈值。对势函数的近似的数值系数已被缩放的升华能量和弹性常数的温度依赖性的Fe，Cr，Mn的实验值。在1193 K的能量阈值的值估计为195，150和94千焦/摩尔分别为纯铬，铁和锰，即在相同的顺序作为这些金属的弹性体模量的值。Cr或Mn原子取代Fe原子导致能量阈值的改变。这种变化取决于该顶点处的角度类型（锐角或钝角），以及铁和合金元素的体积模量值的比率。
英文摘要：
Diagonal flipping of a rhombus consisting of two triangles sharing a common edge with atoms (ions) in vertices of the triangles is considered as an elementary act of the polymorphic transformation in metals. The estimation of the energy threshold for the diagonal flipping has been carried out for various combination of rhombus vertices occupation by Fe, Cr, and Mn atoms. The energy threshold has been calculated in the framework of Morse interatomic pair potential. Numerical coefficients for the approximation of the pair potential function have been scaled by experimental values of the sublimation energy and temperature dependencies of elastic constants for Fe, Cr, Mn. Values of the energy threshold at 1193 K were estimated equal to 195, 150 and 94 kJ/mole for pure Cr, Fe and Mn respectively, i.e. in the same sequence as values of elastic bulk modulus for these metals. The substitution of one Fe atom by Cr or Mn atom results in alteration of the energy threshold. This alteration is dependent on the angle type at this vertex (an acute or obtuse angle), as well as on the ratio of bulk modulus values of iron and alloying element.
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