Comparative ab initio study of point defect energies and atom migration profiles in the L1_2-ordered intermetallic compounds Ni_3Al, Ni_3Ga, Pt_3Ga, Pt_3In.

Doris Vogtenhuber; Jana Houserova; Walter Wolf; Raimund Podloucky; Wolfgang Pfeiler; Wolfgang Puschl

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Comparative ab initio study of point defect energies and atom migration profiles in the L1_2-ordered intermetallic compounds Ni_3Al, Ni_3Ga, Pt_3Ga, Pt_3In.

机译：L1_2有序金属间化合物Ni_3Al，Ni_3Ga，Pt_3Ga，Pt_3In的点缺陷能和原子迁移曲线的比较从头算研究。

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Formation energies of antisite defects and vacancies were derived for the L1_2-ordered intermetallics Ni_3Al, Ni_3Ga, Pt_3Ga, and Pt_3In by a supercell ab initio approach. A thermodynamical treatment of point-like defects was then used for the calculation of temperature-dependent defect properties. For all compounds antisite formation requires less energy than vacancy formation, the difference being larger (by 1.2 - 2 eV) for the Ni compounds than for the Pt compounds (by ～0.7-1.1 eV). Some of the tendencies observed can be made plausible by arguments of atom size and relative rigidity of the lattice. Energy profiles for atom jumps were calculated by statically displacing the jumping atom and relaxing the surrounding neighbours. The influence of variable atomic neighbourhoods on the migration barrier and the stability of the initial and final states were studied by systematically exchanging nearest and next nearest neighbour atoms.

机译：通过超级电池从头算的方法，得出了L1_2有序金属间化合物Ni_3Al，Ni_3Ga，Pt_3Ga和Pt_3In的反位缺陷和空位的形成能。然后，对点状缺陷进行热力学处理，以计算与温度相关的缺陷属性。对于所有化合物，形成位点所需的能量都比形成空位所需的能量少，Ni化合物的差异要大（Pt化合物约为0.7-1.1 eV）（1.2〜2 eV）。通过观察原子大小和晶格的相对刚度，可以使观察到的某些趋势变得合理。原子跃迁的能量分布是通过静态移动跃迁原子并使周围的邻居放松来计算的。通过系统地交换最近和最近的相邻原子，研究了可变原子邻域对迁移势垒以及初始状态和最终状态稳定性的影响。

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《Diffusion and Defect Data. Solid State Data, Part A. Defect and Diffusion Forum》 |2005年第1期|共6页
作者
Doris Vogtenhuber; Jana Houserova; Walter Wolf; Raimund Podloucky; Wolfgang Pfeiler; Wolfgang Puschl;
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正文语种 eng
中图分类分析化学;
关键词
Intermetallics; point defects; atom migration; ab initio;

机译：金属间化合物;点缺陷;原子迁移;从头算;

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1. Comparative ab initio study of point defect energies and atom migration profiles in the L1_2-ordered intermetallic compounds Ni_3Al, Ni_3Ga, Pt_3Ga, Pt_3In. [J] . Doris Vogtenhuber, Jana Houserova, Walter Wolf, Diffusion and Defect Data. Solid State Data, Part A. Defect and Diffusion Forum . 2005,第1期

机译：L1_2有序金属间化合物Ni_3Al，Ni_3Ga，Pt_3Ga，Pt_3In的点缺陷能和原子迁移曲线的比较从头算研究。
2. Energy of Vacancy Formation and Migration of Two ∑5 Tilt Grain Boundaries in Ni_3Al Intermetallic: a Monte Carlo Simulation Study [J] . Jiri Cermak Diffusion and Defect Data. Solid State Data, Part A. Defect and Diffusion Forum . 2002,第0期

机译：空缺形成和迁移两种σ5倾斜晶界中的迁移，在Ni_3Al金属间金属间界面：蒙特卡罗模拟研究
3. Ab initio study of the compound-energy modeling of multisublattice structures: The (hP6) Ni_2ln-type intermetallics of the Ni-In-Sn system [J] . S. Ramos de Debiaggi, N.V. Gonzalez Lemus, C Deluque Toro Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2015,第Null期

机译：从头开始研究多亚晶格结构的复合能模型：Ni-In-Sn系统的（hP6）Ni_2ln型金属间化合物
4. Comparative ab initio study of point defect energies and atom migration profiles in the L1_2-ordered intermetallic compounds Ni_3Al, Ni_3Ga, Pt_3Ga, Pt_3In [C] . Doris Vogtenhuber, Jana Houserova, Walter Wolf, International Conference on Diffusion in Materials . 2005

机译：对比AB INITIO在L1_2订购的金属间化合物Ni_3Al，Ni_3Ga，Pt_3Ga，Pt_3in中的点缺陷能量和原子迁移谱研究
5. Structure and mechanical properties of cement and intermetallic compounds via ab-initio simulations. [D] . Dharmawardhana, Chamila Chathuranga. 2015

机译：水泥和金属间化合物的结构和力学性能，从头算起。
6. Icosahedral quasicrystals of intermetallic compounds are icosahedral twins of cubic crystals of three kinds consisting of large (about 5000 atoms) icosahedral complexes in either a cubic body-centered or a cubic face-centered arrangement or smaller (about 1350 atoms) icosahedral complexes in the β-tungsten arrangement [O] . Linus Pauling 1989

机译：金属间化合物的二十面体准晶体是三种立方晶体的二十面体孪晶由大（约5000原子）的二十面体配合物（以立方体心或立方面心排列）或更小（约1350原子）的二十面体配合物组成。 β钨排列
7. An ab initio study of the effect of charge localization on oxygen defect formation and migration energies in magnesium oxide [O] . J. Mulroue, D. M. Duffy 2011

机译：AB初始研究电荷定位对氧化镁氧缺氧形成和迁移能的研究

Comparative ab initio study of point defect energies and atom migration profiles in the L1_2-ordered intermetallic compounds Ni_3Al, Ni_3Ga, Pt_3Ga, Pt_3In.

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