Comparison of thermodynamic properties of cubic Cr_(1-x)Al_(x)N and Ti_(1-x)Al_(x)N from first-principles calculations

B. Alling; T. Marten; I. A. AbrikosovA. Karimi

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Comparison of thermodynamic properties of cubic Cr_(1-x)Al_(x)N and Ti_(1-x)Al_(x)N from first-principles calculations

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In order to investigate the stability of the cubic phase of Cr_(1-x)Al_(x)N at high AlN content, firstprinciples calculations of magnetic properties, lattice parameters, electronic structure, and mixing enthalpies of the system were performed. The mixing enthalpy was calculated on a fine concentration mesh to make possible the accurate determination of its second concentration derivative. The results are compared to calculations performed for the related compound Ti_(1-x)Al_(x)N and with experiments. The mixing enthalpy is discussed in the context of isostructural spinodal decomposition. It is shown that the magnetism is the key to understand the difference between the Cr- and Ti-containing systems. Cr_(1-x)Al_(x)N turns out to be more stable against spinodal decomposition than Ti_(1-x)Al_(x)N, especially for AlN-rich samples which are of interest in cutting tools applications.

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《Journal of Applied Physics》 |2007年第4期|044314-1-044314-8-0|共8页
作者
B. Alling; T. Marten; I. A. AbrikosovA. Karimi;
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Institute of Physics of Complex Matter, 1015 Lausanne, Switzerland;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种英语
中图分类应用物理学;计量学;
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Comparison of thermodynamic properties of cubic Cr_(1-x)Al_(x)N and Ti_(1-x)Al_(x)N from first-principles calculations

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