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Subsolidus phase relations in the CaCO3–MgCO3 system predicted from the excess enthalpies of supercell structures with single and double defects

机译:CaCO3-MgCO3系统中的亚固相关系由具有单缺陷和双缺陷的超晶胞结构的过量焓预测

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摘要

The thermodynamic mixing properties of a binary (AxB1?x)R solid solution are evaluated from the enthalpies of supercell structures Am?2B2Rm and Bm?2A2Rm, where m is the number of the exchangeable sites in the supercell. The excess enthalpies of these structures are converted into concentration-dependent pairwise effective cluster interactions Jn, i.e., the enthalpies of the intracrystalline reactions AA+BB?2AB acting at the n-neighbor distance within the supercell. The pairwise interactions calculated in this way for all possible distances within 3×3×1 supercells of R3? c calcite and magnesite (m=54) are combined to form an effective Ising-type Hamiltonian from which temperature-dependent enthalpies, entropies, and free energies of mixing are evaluated with the Monte Carlo method. The calculated phase diagram with two miscibility gaps separated by a field of stability of the R3? dolomite phase is in good agreement with available experimental data, thereby showing that the existence of the intermediate ordered compound can be predicted from the analysis of the supercell structures whose compositions approach the diluted limits.
机译:二元(AxB1→x)R固溶体的热力学混合性质是根据​​超级电池结构Am?2B2Rm和Bm?2A2Rm的焓来评估的,其中m是超级电池中可交换位点的数目。这些结构的过量焓转化为浓度依赖性的成对有效簇相互作用Jn,即,在超晶胞内以n-邻居距离作用的晶内反应AA + BB 2AB的焓。以这种方式为R3?3×3×1个超级单元中所有可能的距离计算成对相互作用。 c方解石和菱镁矿(m = 54)结合形成有效的伊辛型哈密顿量,利用蒙特卡洛方法从中评估温度相关的焓,熵和混合自由能。计算出的相图,其中两个可混溶间隙被R3?的稳定性场隔开。白云石相与可用的实验数据高度吻合,从而表明可以通过分析其组成接近稀释极限的超级电池结构来预测中间有序化合物的存在。

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