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首页> 外文期刊>Philosophical magazine, B. Physics of condensed matter, electronic, optical, and magnetic properties >Ab initio determination of the (001) antiphase-boundary energy in the D0_(22) Ni_3V compound
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Ab initio determination of the (001) antiphase-boundary energy in the D0_(22) Ni_3V compound

机译：从头确定D0_（22）Ni_3V化合物中的（001）相界能

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摘要

The cohesive energies of L1_2, D0_(22), D0_(23) and selected one-dimensional (1D) long-period structures (LPSs) based on the L1_2 structure in the Ni-V system for the Ni_3V composition have been obtained by ab-initio calculations using the Vienna ab-initio simulation package. Relaxations, both external and internal with respect to the cell, are taken into account in the determination of the structural stability of the 1D LPSs. At each stage of the relaxation process the D0_(22) structure is the ground state. The values of the (00) antiphase-boundary (APB) energies are obtained from the energy differences of 1D LPSs with respect to either L1_2 or D0_(22), with stacking of at least three L1_2 cubes along the direction perpendicular to the APB. The energy effects in the 1D LPSs are described in the framework of an axial next-nearest neighbour Ising model. The values of the interaction parameters are obtained in the ideal, distorted and fully relaxed structures. The APB energies are also derived from these parameters. The results show that it is necessary to consider long-range interactions in order to obtain reliable values of the APB energies. The results show also the influence of the relaxation effects on the APB energies.
机译：通过ab获得了L1_2，D0_（22），D0_（23）的内聚能以及基于Ni_V体系的Ni_V系统中基于L1_2结构的选定的一维（1D）长周期结构（LPS）的内聚能。使用Vienna ab-initio模拟软件包进行-initio计算。在确定一维LPS的结构稳定性时，要考虑到单元的内部和外部松弛。在弛豫过程的每个阶段，D0_（22）结构都是基态。 （00）反相边界（APB）能量的值是从一维LPS相对于L1_2或D0_（22）的能量差获得的，沿垂直于APB的方向堆叠了至少三个L1_2立方。一维LPS中的能量效应在轴向最近邻Nishing模型的框架中描述。相互作用参数的值是在理想的，扭曲的和完全松弛的结构中获得的。 APB能量也可以从这些参数中得出。结果表明，有必要考虑远距离相互作用，以获得可靠的APB能量值。结果还显示了弛豫效应对APB能量的影响。

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