First-Principles Investigation on Phase Stability, Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy

doi:10.1007/s40195-021-01360-9

Abstract

Abstract:

The all-d-metal Ni-Mn-Ti Heusler alloy has giant elastocaloric effect and excellent mechanical properties, which is different from the conventional Ni-Mn-based Heusler alloys. In this work, the preferred site occupation, phase stability, martensitic transformation, magnetic properties, and electronic structure of the B-doped Ni₂Mn_1.5Ti_0.5 alloys are systematically investigated by the first-principles calculations. The results show that B atoms preferentially occupy the octahedral interstitial. The doped B atoms tend to exist in the (Ni₂Mn_1.5Ti_0.5)_1-_xB_x (x = 0.03, 0.06, 0.09) alloy in the form of aggregation distribution, and the martensitic transformation temperature decreases with the increase in the B content. For octahedral interstitial doping, the toughness and plasticity of the (Ni₂Mn_1.5Ti_0.5)_1-_xB_x alloys decrease, but the strength and rigidity are greatly enhanced. This is because a small part of the d-d hybridization in ternary Ni-Mn-Ti alloy is replaced by the p-d hybridization in Ni-Mn-Ti-B alloy.

Key words: Ni-Mn-Ti, First-principles calculations, Phase stability, Elastic properties, Magnetic properties

Chenchen Xiong, Jing Bai, Yansong Li, Jianglong Gu, Xinzeng Liang, Ziqi Guan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. First-Principles Investigation on Phase Stability, Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy[J]. Acta Metallurgica Sinica (English Letters), 2022, 35(7): 1175-1183.

Figures/Tables 9

Fig. 1 Crystal structure of Ni2Mn1.5Ti0.5: a L21 austenite, b PD B2 austenite, c L10 martensite, d PD L10 martensite

Fig. 2 a Three possible configurations occupying interstitial sites. T, O-1, and O-2 indicate the tetragonal and the two octahedral interstitial sites, respectively. b Formation energies of various occupation manners (BNi, BMn+, BMn-, BTi, T, O-1, and O-2) for the Ni2Mn1.5Ti0.5 alloy with AFA state

Table 1 Formation energies and formation energy difference of austenite and martensite for the undoped, BMn-, BMn+, and O-1 occupation manners with different magnetism; formation energies of 2O-1 occupation manner with different magnetism and distributed manner

Table 2 Elastic constants and related mechanical properties of Ni-Mn-based alloys

System		C₁₁ (GPa)	C₁₂ (GPa)	C₄₄ (GPa)	B (GPa)	G (GPa)	Y (GPa)	ν	B/G	p_c (GPa)
Ni₂MnIn	PAW [18]	150.89	132.76	95.95	138.81	43.82	118.94	0.38	3.17	36.81
Ni₂MnGa	PAW [35]	163.6	155.4	106.7	158.1	45.1	123.7	0.37	3.5	48.7
(Ni₂MnGa)_9.9922B_0.0078	PAW [35]	257.9	89.6	119.3	145.7	98.2	240.6	0.2	1.5	-29.7
Ni₂MnTi	PAW [18]	153.89	146.14	77.27	148.72	33.23	92.78	0.40	4.48	68.87
Ni₂MnTi		159.71	152.91	75.3	155.18	32.16	90.25	0.40	4.83	77.61
Ni₂Mn_0.5TiB_0.5(B_Mn+)	This work	145.78	166.88	83.05	-	-	-	-	-	-
Ni₂MnTiB_0.5(O-1 doping)		232.70	123.85	113.53	160.13	78.07	201.46	0.29	2.05	10.32

Table 3 Optimized lattice parameters of austenite and NM martensite in the (Ni2Mn1.5Ti0.5)1-xBx (x = 0.00, 0.03, 0.06, and 0.09) alloys

Phase	Lattice parameters	Concentrations of B octahedral interstices
Phase	Lattice parameters	x = 0.00	x = 0.03	x = 0.06 (aggregated)	x = 0.09
Austenite	a = b = c (Å)	5.8483 5.8473 [18]	5.8829	5.9285	5.9704
NM Martensite	a (Å)	4.4977	4.5075	4.5456	4.5021
	b (Å)	4.1757	4.2284	4.2311	4.4813
	c (Å)	5.1234	5.1619	5.2511	5.1209

Fig. 3 a Formation energies of austenite with different concentrations of B octahedral interstices for AFA and FA states; b formation energies of the (Ni2Mn1.5Ti0.5)1-xBx (x = 0.00, 0.03, 0.06, and 0.09) alloys for AFA and AFM phases; c Ef difference between austenite and martensite in the (Ni2Mn1.5Ti0.5)1-xBx (x = 0.00, 0.03, 0.06, and 0.09) alloys

Fig. 4 Three-dimensional surface plots of the single-crystal Young’s moduli for a Ni2MnTi and b NiMnTiB (O-1 doping) alloys

Fig. 5 a Total magnetic moment of austenite and martensite for the (Ni2Mn1.5Ti0.5)1-xBx (x = 0.00, 0.03, 0.06, and 0.09) alloys; atomic magnetic moment in b1 austenite and b2 martensite of the (Ni2Mn1.5Ti0.5)1-xBx (x = 0.00, 0.03, 0.06, and 0.09) alloys

Fig. 6 Total and partial density of states of the (Ni2Mn1.5Ti0.5)1-xBx (x = 0.00, 0.03) alloys for austenite

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