Monte Carlo and first-principles approaches for single crystal and polycrystalline Ni_2MnGa Heusler alloys

V V Sokolovskiy; O Pavlukhina; V D Buchelnikov; P Entel

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Monte Carlo and first-principles approaches for single crystal and polycrystalline Ni_2MnGa Heusler alloys

机译：单晶和多晶Ni_2MnGa Heusler合金的蒙特卡洛方法和第一性原理

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The magnetization behaviour of the ferromagnetic shape memory Heusler Ni_2MnGa alloy under applied magnetic fields is studied using first-principles and Monte Carlo (MC) calculations. Calculations were carried out for single-crystal and polycrystalline structures with magnetic domains. In the multi-domain approach, the stochastic competition between the magnetic anisotropy field and the external magnetic field is taken into account by introducing a probability factor. By constructing a complex Hamiltonian model with ab initio input parameters, we can predict the temperature dependence of the magnetization in Heusler alloys for low and high magnetic fields by means of MC simulations. The theoretical iso-field magnetization curves are in good agreement with experimental data.

机译：使用第一性原理和蒙特卡罗（MC）计算研究了铁磁形状记忆Heusler Ni_2MnGa合金在外加磁场下的磁化行为。对具有磁畴的单晶和多晶结构进行了计算。在多域方法中，通过引入概率因子来考虑磁各向异性场与外部磁场之间的随机竞争。通过构建具有从头算起的输入参数的复杂哈密顿量模型，我们可以通过MC模拟来预测Heusler合金中低磁场和高磁场的磁化强度与温度的关系。理论上的等场磁化曲线与实验数据吻合良好。

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《Journal of Physics, D. Applied Physics: A Europhysics Journal》 |2014年第42期|共13页
作者
V V Sokolovskiy; O Pavlukhina; V D Buchelnikov; P Entel;
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Ni_2MnGa Heusler alloy; magnetic domains; Monte Carlo; first principles;

机译：Ni_2MnGa Heusler合金;磁畴;蒙特卡洛;第一性原理;

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1. Monte Carlo and first-principles approaches for single crystal and polycrystalline Ni_2MnGa Heusler alloys [J] . V V Sokolovskiy, O Pavlukhina, V D Buchelnikov, Journal of Physics, D. Applied Physics: A Europhysics Journal . 2014,第42期

机译：单晶和多晶Ni_2MnGa Heusler合金的蒙特卡洛方法和第一性原理
2. Achieving large magnetocaloric effects in Co- and Cr-substituted Heusler alloys: Predictions from first-principles and Monte Carlo studies [J] . Vladimir V. Sokolovskiy, P. Entel, V. D. Buchelnikov, Physical review . 2015,第22期

机译：在Co和Cr取代的Heusler合金中实现大的磁热效应：基于第一性原理和蒙特卡洛研究的预测
3. First-principles and Monte Carlo studies of C-doped Ni45Co5Mn37In13 Heusler alloys [J] . MATEC Web of Conferences . 2015,第2015期

机译：C掺杂Ni45Co5Mn37In13 Heusler合金的第一性原理和蒙特卡洛研究
4. Monte Carlo Study of the polycrystalline Ni_2MnGa Heusler alloy [C] . Pavlukhina O. O., Sokolovskiy V. V., Buchelnikov V. D. Moscow International Symposium on Magnetism . 2015

机译：Monte Carlo Polycrystalline Ni_2mnga Heusler合金的研究
5. Shape memory behavior of single crystal and polycrystalline Ni-rich NiTiHf high temperature shape memory alloys [D] . Saghaian, Sayed M. 2015

机译：单晶和多晶富NiNiTiHf高温形状记忆合金的形状记忆行为
6. The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf Zr Ti) half-Heusler alloys [O] . Matthias Schrade, Kristian Berland, Simen N. H. Eliassen, -1

机译：晶界散射在降低多赫兹勒XNiSn（X = HfZrTi）合金的导热系数中的作用
7. Predictions of a Large Magnetocaloric Effect in Co- and Cr-Substituted Heusler Alloys Using First-Principles and Monte Carlo Approaches [O] . Sokolovskiy Vladimir V., Buchelnikov Vasiliy D., Zagrebin Mikhail A., 2015

机译：用第一性原理和蒙特卡洛方法预测Co和Cr取代的Heusler合金中的大磁热效应
8. Marked influence of crystal structure on the friction and wear characteristics of cobalt and cobalt-base alloys in vacuum to 10-9 millimeter of mercury. i- polycrystalline and single crystal cobalt [R] . Buckley, D. H., Johnson, R. L. 1964

机译：晶体结构对钴和钴基合金在真空中对10-9毫米汞的摩擦和磨损特性的显着影响。 i-多晶和单晶钴

Monte Carlo and first-principles approaches for single crystal and polycrystalline Ni_2MnGa Heusler alloys

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