The present work illustrates the deformation behaviour of tungsten heavy alloys (WHAs) using first-principles calculation under tensile stress of three virtual alloy systems comprising the matrix phase and a W-grain along with two fcc–bcc interfaces. The energy values of the alloy systems decrease with the additions of Co and Co + Mo in the ternary alloy (W–Ni–Fe). The experimental lattice parameters of the matrix phase of alloys are in good agreement with those of the alloy systems calculated using the first-principles calculation. The lattice constants, yield strength and strength at 20% strain increase with the additions of Co and Co + Mo. The nature of theoretical stress–strain curves of systems is similar to those of the experimental stress–strain curves of typical alloys. The nitty-gritty of virtual alloy systems and the interrelated consequences resulting in closer to real alloys in terms of tensile flow curves have been discussed.
UpadhyayaA.Processing strategy for consolidating tungsten heavy alloys for ordnance applications. Mater Chem Phys. 2001;67:101–110.
2.
LanzW, OdermettW, WhelraunchG.Kinetic energy projectiles, development history, state of the art and trend). 19th International Symposium on Ballistic; 2001; Interlaken, Switzerland.
3.
SahinY.Recent progress in Processing of tungsten heavy alloys. J Powder Tech. 2014;2014.
4.
LuoR, HuangD, YangM.Penetrating performance and self-sharpening behavior of fine-grained tungsten heavy alloy rod penetrators. Mat Sci Eng A. 2016;675:262–270.
5.
NeuR, MaierH, BaldenM.Investigations on tungsten heavy alloys for use as plasma facing material. Fusi Eng Des. 2017;124:450–454.
6.
HakanH, DurluaN.Effect of sintering temperature on the high strain rate-deformation of tungsten heavy alloys. Int J Impact Eng. 2018;121:44–54.
7.
ZhangK, ChunGC.Powder metallurgy of tungsten alloy. Mat Sci Forum. 2007;534-536:1285–1288.
8.
DasJ, RavikiranU, ChakrabortyA, Hardness and tensile properties of tungsten based heavy alloys prepared by liquid phase sintering technique. Int J Refract Met Hard Mater. 2009;27:577–583.
9.
KhalidFA, BhattiMR.Microstructure and properties of sintered tungsten heavy alloys. J Mat Eng Perform. 1999;8:46–50.
10.
ManiSS, GermanRM.The effect of contiguity on growth kinetics in liquid-phase sintering. JOM. 1990;42:16–19.
11.
HenagerCH, SetyawanW, RoosendaalTJ.Ductile-phase toughened tungsten for plasma-facing materials in fusion reactors. Int J Powder Metall. 2017;53:53–69.
12.
DurluN, CaliskanNK, BorS.Effect of swaging on microstructure and tensile properties of W–Ni–Fe alloys. Int J Refract Mat Hard Mater. 2014;42:126–131.
13.
PenriceTW, BostJ. High density W-Ni-Fe alloys having improved hardness and method for making same. US Patent No. US4762559, 1988.
14.
KatavicB, OdanovicZ.Effect of strain aging on the structure and mechanical properties of PM 92.5W-5Ni-2.5Fe heavy alloys. Powder Metall. 2005;48:288–294.
15.
KempPB, GermanRM.Mechanical properties of Mo alloyed liquid phase sintered tungsten based-composite. Metall Trans A. 1995;26A:2187–2189.
16.
CaldwellSG.Variation of Ni/Fe ratio in W-Ni-Fe alloys a current perspective, tungsten and tungsten alloys. Princeton (NJ): MPIF; 1993; 89–96.
17.
EdmondsDV, JonesPN.Interfacial embrittlement in liquid-phase sintered tungsten heavy alloys. Metall Trans A. 1979;10A:289–295.
18.
CuryR.Evolution of Co-free tungsten heavy alloys for kinetic energy penetrator. Powder Metal. 2013;56:347–350.
19.
PathakA, PanchalA, NandyTK, Ternary W-Ni-Fe tungsten heavy alloys: a first principles and experimental investigations. Int J Refract Mat Hard Mater. 2018;75:43–49.
20.
PanchalA, ReddyKV, AzeemPA, Microstructure, tensile flow and work hardening behaviour of W-Ni-Fe alloys: effect of Co and Co + Mo additions. Metall Micro Anal. 2020;9:774–787.
21.
HohenbergP, KohnW.Inhomogeneous electron gas. Phys Rev. 1964;136(3B):B864–B871.
22.
KohnW, ShamLJ.Self consistent equations including exchange and correlations effects. Phys Rev. 1965;140(4A):A1133–A1138.
23.
The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles. (https://www.vasp.at/).
24.
PerdewJP, BurkeK, ErnzerhofM.Generalized gradient approximation made simple. Phys Rev Lett. 1996;77:3865–3868.
25.
GoedeckerS.Fast radix 2, 3, 4 and 5 kernels for fast Fourier transformations on computers with overlapping multiply – add instructions. SIAM J Sci Comput. 1997;18:1605–1611.
26.
PayneMC, TeterMP, AllanDC, Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys. 1992;64:1045–1097.
27.
GonzeX.Towards a potential-based conjugate gradient algorithm for order-N self consistent total energy calculations. Phys Rev. 1996;B 54:4383–4386.
28.
MonkhorstHJ, PackJD.Special points for Brillouin-zone integrations. Phys Rev. 1976;B 13:5188–5192.
29.
NielsenOH, MartinRM.Quantum–mechanical theory of stress and force. Phys Rev. 1985;B 32:3780–3791.
30.
NielsenOH, MartinRM.Erratum: quantum–mechanical theory of stress and force. Phys Rev. 1987;B 35:9308.
DelehouzeeL, DeruyttereA.The stacking fault density in solid solution based on copper, silver, nickel, aluminum and lead. Acta Metall. 1967;15:727–734.
