First-Principles Study on Elastic Properties and Electronic Structure of Ag-based Alloys

doi:10.19596/j.cnki.1001-246x.8590

Abstract

Abstract:

Based on the first principles, the physical parameters such as point defect formation enthalpy H, elastic constants C₁₁, C₁₂, C₄₄, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio γ that characterize the strength and toughness of materials in Ag-based alloys doped with alloying elements such as Cu, Zr, W, Cr, Sn, Ni, In, Zn, Ir were calculated in this paper. The difficulty of doping different alloy atoms in Ag matrix and the effects of the valence electron difference ΔV between the alloy atom and the Ag atom on the elastic properties of the Ag-based alloy were analyzed. With the increase of the ΔV, the ability of Ag-based alloys to resist plastic deformation, shear deformation and maintain crystal structure stability during shear deformation can be enhanced. Furthermore, differential charge density of Ag-based alloy projected on the {1 0 0} plane shows the spatial distribution of charge transfer before and after bonding. It is found that the enhanced elastic properties of Ag-base alloy can be attributed to the strong bonding between the alloy atom and Ag atom.

Key words: Ag-based alloys, first principles, elastic properties, differential charge density

Jia HU, Zhou YI, Dadong WEN, Yonghe DENG, Yun XIE, Shuangxiang QI, Jianmei QIU, Zhengyi LI, Ping PENG. First-Principles Study on Elastic Properties and Electronic Structure of Ag-based Alloys[J]. Chinese Journal of Computational Physics, 2023, 40(3): 369-375.

Figures/Tables 5

Fig.1 Ag supercell model for calculating point defect formation enthalpy and elastic constant

Table 1 Calculated values of point defect formation enthalpy H, elastic constant Cij, bulk modulus B, shear modulus G, Young′s modulus E, Poisson′s ratio γ in alloying element X-doped Ag supercells (Ag32, Ag[24], Ag[25]are the elastic constant of Ag supercells calculated in this paper, the calculated value in Ref.[24], and the experimental value in Ref.[25] respectively.)

Model	H/eV	C₁₁/GPa	C₁₂/GPa	C₄₄/GPa	B/GPa	G/GPa	E/GPa	γ
Ag₃₂		127.31	95.12	54.15	105.85	38.93	104.03	0.336
Ag^[24]		140.9	96.5	59.3
Ag^[25]		124.0	93.4	46.1
Ag₃₁In	-0.61	145.15	102.35	62.23	116.62	45.90	121.72	0.326
Ag₃₁Sn	-0.42	159.84	106.26	69.80	124.12	52.60	138.26	0.314
Ag₃₁Zn	-0.25	131.19	96.39	59.31	107.99	42.55	112.82	0.326
Ag₃₁Zr	0.03	160.50	104.18	68.72	122.95	52.50	137.87	0.313
Ag₃₁Cu	0.38	129.73	95.11	56.53	106.65	40.84	108.66	0.330
Ag₃₁Ni	0.88	138.20	98.95	57.90	112.03	42.59	113.40	0.331
Ag₃₁Ir	1.33	137.52	98.33	61.46	111.39	44.71	118.31	0.323
Ag₃₁Cr	2.80	147.75	100.10	60.55	115.98	45.86	121.56	0.325
Ag₃₁W	3.40	146.33	102.53	63.71	117.13	46.99	124.33	0.323

Fig.2 (a) Point defect formation enthalpy and (b) elastic constant Cij in alloying element X-doped Ag supercells

Fig.3 The relationship between Ag-X valence electron number difference △V and (a) Bulk modulus B (GPa), (b) shear modulus G (GPa), (c) Young′s modulus E (GPa) and (d) Poisson′s ratio γ

Fig.4 Differential charge density maps of {1 0 0} cross-sections in Ag31X system (a) Perfect Ag model; (b) ZnAg model; (c) CuAg model; (d) IrAg model; (e) NiAg model; (f) ZrAg model; (g) WAg model; (h) InAg model; (i) SnAg model; (j) CrAg model

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