Abstract:a b s t r a c tWe investigate the mechanical, electronic and magnetic properties of the full Heusler compounds X 2 MnSn (X ¼ Cu, Ni, Pd) under hydrostatic pressure using the generalized gradient approximation þ U method. We present also a comparison between the electronic and magnetic properties provided by DFT and those computed by DFT þ U in the Generalized Gradient Approximation (GGA). GGA þ U calculations show that the total magnetic moment decreases with the increase of the hydrostatic pressure, while the… Show more
“…According to Barman et al [35], this double peak plays a crucial role in favoring martensitic transition. Moreover, we note that the ( Table III, together with available theoretical data [13,15,24,25,27,28].…”
Section: Electronic and Magnetic Propertiesmentioning
confidence: 70%
“…Mesh of 104 and 4 special Brillouin zone (BZ) k-points were used in the irreducible wedge of the BZ for the parent ternary and quaternary compounds, respectively. The cut-off energy was chosen to be - 161.02 [26] 128.5 [25] 87 [24] 145.31 [26] 14.8 [25] 5.49 [25] 158.1 [25] 137.46 [26] 81.3 [25] 138.4 [25] 8 [24] 11 [24] 158.12 [28] 128.41 [28] 92.56 [26] 81.28 [28] Ni theoretical and experimental data. Good agreement is found with the available data [13,[23][24][25][26][27][28], with the exception of the quaternary alloy.…”
Structural, elastic, electronic and magnetic properties of the Nickel-based magnetic shape memory alloys (MSMA) Ni2MnSb, Ni2MnSn and Ni2MnSb0.5Sn0.5, are investigated using the full-potential linearized plane wave plus local orbital method (FP-LAPW+lo). With Perdew-Burke-Ernzerhof (PBE) exchange-correlation, generalized gradient approximation (GGA) is used to describe the electronic exchange correlations energy. Equilibrium lattice constant, bulk modulus, and its pressure derivative are calculated and compared with available data. Using the total energy versus strain in the framework of the FP-LAPW+lo approach, we compute the elastic constants of the studied compounds in their austenite structure. Good agreement is found with other calculations both for Ni2MnSb and Ni2MnSn. Magnetic moments agree well with available results.
“…According to Barman et al [35], this double peak plays a crucial role in favoring martensitic transition. Moreover, we note that the ( Table III, together with available theoretical data [13,15,24,25,27,28].…”
Section: Electronic and Magnetic Propertiesmentioning
confidence: 70%
“…Mesh of 104 and 4 special Brillouin zone (BZ) k-points were used in the irreducible wedge of the BZ for the parent ternary and quaternary compounds, respectively. The cut-off energy was chosen to be - 161.02 [26] 128.5 [25] 87 [24] 145.31 [26] 14.8 [25] 5.49 [25] 158.1 [25] 137.46 [26] 81.3 [25] 138.4 [25] 8 [24] 11 [24] 158.12 [28] 128.41 [28] 92.56 [26] 81.28 [28] Ni theoretical and experimental data. Good agreement is found with the available data [13,[23][24][25][26][27][28], with the exception of the quaternary alloy.…”
Structural, elastic, electronic and magnetic properties of the Nickel-based magnetic shape memory alloys (MSMA) Ni2MnSb, Ni2MnSn and Ni2MnSb0.5Sn0.5, are investigated using the full-potential linearized plane wave plus local orbital method (FP-LAPW+lo). With Perdew-Burke-Ernzerhof (PBE) exchange-correlation, generalized gradient approximation (GGA) is used to describe the electronic exchange correlations energy. Equilibrium lattice constant, bulk modulus, and its pressure derivative are calculated and compared with available data. Using the total energy versus strain in the framework of the FP-LAPW+lo approach, we compute the elastic constants of the studied compounds in their austenite structure. Good agreement is found with other calculations both for Ni2MnSb and Ni2MnSn. Magnetic moments agree well with available results.
Heusler alloys have been a significant topic of research due to their unique electronic structure, which exhibits half-metallicity, and a wide variety of properties such as magneto-calorics, thermoelectrics, and magnetic shape memory effects. As the maturity of these materials grows and commercial applications become more near-term, the mechanical properties of these materials become an important factor to both their processing as well as their final use. Very few studies have experimentally investigated mechanical properties, but those that exist are reviewed within the context of their magnetic performance and application space with specific focus on elastic properties, hardness and strength, and fracture toughness and ductility. A significant portion of research in Heusler alloys are theoretical in nature and many attempt to provide a basic view of elastic properties and distinguish between expectations of ductile or brittle behavior. While the ease of generating data through atomistic methods provides an opportunity for wide reaching comparison of various conceptual alloys, the lack of experimental validation may be leading to incorrect conclusions regarding their mechanical behavior. The observed disconnect between the few available experimental results and the numerous modeling results highlights the need for more experimental work in this area.
“…Rai et al, [11] showed that Cu 2 MnAl is an interesting ferromagnetic and metallic compound in spite of its non-ferromagnetic elements. Hamri et al, [12] illustrated that all the studied ferromagnetic systems X 2 MnSn (X = Cu, Ni, Pd) exhibit a metallic character and possess an interesting elastic constants. Also, Ghosh et al, [13] found that Cu 2 MnGa has metallic and ferromagnetic properties and is thermodynamically as well as mechanically stable alloy.…”
We investigate the structural, elastic, electronic and magnetic properties of the Heusler compounds Cu 2 MnSi, Cu 2 MnAl and Cu 2 MnSi 1−x Al x quaternary alloys, using the full-potential linear-augmented plane-wave method (FP-LAPW) in the framework of the density functional theory (DFT) using the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Our results provide predictions for the quaternary alloy Cu2MnSi1−xAlx (x = 0.125, 0.25, 0.375, 0.5) in which no experimental or theoretical data are currently available. We calculate the ground state's properties of Cu2MnSi1−xAlx alloys for both nonmagnetic and ferromagnetic configurations, which lead to ferromagnetic and metallic compounds. Also, the calculations of the elastic constants and the elastic moduli parameters show that these quaternary Heusler alloys are ductile and anisotropic.
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