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On the properties of the amorphous state of a single-component substance
Journal of Non-Crystalline Solids ( IF 3.2 ) Pub Date : 2020-07-09 , DOI: 10.1016/j.jnoncrysol.2020.120263
M.N. Magomedov

It is shown that on the nonlinear dependence of the first coordination number (kn) versus the packing coefficient (kp) of the structure of a single-component substance, three special points corresponding to the amorphous structures can be distinguished. Based on the pairwise interatomic potential of Mie–Lennard-Jones, the state equation and properties of iron for both these three amorphous structures and the crystal state are calculated. It is shown that at kp = 0.45556 and kn = 6.2793 the minimum chemical potential is reached, i.e. this point is corresponding a thermodynamically stable amorphous structure into the liquid phase. An energetically equivalent point with the same kn value, but with kp = 0.6237, is a thermodynamically unstable amorphous structure corresponding to the solid phase. The following properties are calculated for amorphous iron: specific volume, chemical potential, entropy, Debye temperature, elastic modulus, thermal expansion coefficient, isobaric heat capacity, surface energy, and Poisson's ratio. It is shown that the specific surface energy of an amorphous solid metal is greater than that of an amorphous liquid phase, but less than that of a metal in the crystalline state. This should lead to the fact that the surface of the crystal metal should tend to amorphization.



中文翻译:

关于单组分物质非晶态的性质

结果表明,在单组分物质的结构的第一配位数(k n)与堆积系数(k p)的非线性关系上,可以区分出对应于非晶结构的三个特殊点。根据Mie–Lennard-Jones的成对原子间电势,计算了这三种非晶态结构和晶态的铁的状态方程和性质。结果表明,在k p  = 0.45556和k n  = 6.2793时,达到了最小化学势,即,该点对应于进入液相的热力学稳定的非晶态结构。具有相同能量的等效点k n值,但k p  = 0.6237,是对应于固相的热力学不稳定的非晶结构。计算出非晶铁的以下特性:比容,化学势,熵,德拜温度,弹性模量,热膨胀系数,等压热容,表面能和泊松比。结果表明,非晶态固体金属的比表面能大于非晶态液相的比表面能,但小于结晶态金属的比表面能。这应导致晶体金属表面趋于非晶化的事实。

更新日期:2020-07-09
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