Basic Properties of Magnetic Shape-Memory Materials from First-Principles Calculations
Basic Properties of Magnetic Shape-Memory Materials from First-Principles Calculations
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DOI：
10.1007/s11661-011-0832-7
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发表时间：
2012-08
期刊：
影响因子：
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通讯作者：
P. Entel;A. Dannenberg;M. Siewert;H. Herper;M. Gruner;D. Comtesse;H. Elmers;M. Kallmayer
中科院分区：
文献类型：
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作者：
P. Entel;A. Dannenberg;M. Siewert;H. Herper;M. Gruner;D. Comtesse;H. Elmers;M. Kallmayer
磁性形状记忆材料的相变、磁性和电子性质的相互影响是基于密度泛函理论的电子结构计算的基本问题。在这篇文章中，我们表明，这些计算可以追求有限的温度，这使得在第一性原理的基础上推导出的温度与组成的相图的伪二元Ni-Mn-（Ga，In，Sn，Sb）系统。自由能的计算表明，声子的贡献稳定体心立方（bcc）状奥氏体结构在高温下，而磁性有利于低温马氏体相体心四方（bct）或面心四方（fct）结构。计算还允许预测其他（新的）磁性Heusler合金的磁结构和磁场感应特性，而不是基于NiMn，如Co-Ni-（Ga-Zn）和Fe-Co-Ni-（Ga-Zn）金属间化合物。
The mutual influence of phase transformations, magnetism, and electronic properties of magnetic-shape memory Heusler materials is a basic issue of electronic structure calculations based on density functional theory. In this article, we show that these calculations can be pursued to finite temperatures, which allows to derive on a first-principles basis the temperature versus composition phase diagram of the pseudo-binary Ni-Mn-(Ga, In, Sn, Sb) system. The free energy calculations show that the phonon contribution stabilizes the body-centered-cubic (bcc)-like austenite structure at elevated temperatures, whereas magnetism favors the low-temperature martensite phase with body-centered-tetragonal (bct) or rather face-centered-tetragonal (fct) structure. The calculations also allow to make predictions of magnetostructural and magnetic field induced properties of other (new) magnetic Heusler alloys not based on NiMn such as Co-Ni-(Ga-Zn) and Fe-Co-Ni-(Ga-Zn) intermetallic compounds.