Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study
Abstract
:1. Introduction
2. Model and Computational Details
3. Results and Discussion
3.1. Crystal Configurations and Lattice Constants
3.2. Formation and Cohesive Energies
3.3. Charge Density
3.4. Mechanical Properties
3.5. Melting Point and Hardness
3.6. Electronic Structures
3.7. Debye Temperature
4. Summaries and Conclusions
- The W-TM alloys still maintain the bcc lattice, and have no structural phase transformation. Of note, however, the lattice constants of the W-Cu and W-Ni alloys are anomalous than that of other alloys. The lattice constants of the W-Cu and W-Ni alloys are higher than that of the W-Cr, W-Fe and W-Mn alloys.
- The W-Mo and W-Mn alloys have better alloying ability with strong interactions between W and Mo/Mn atoms. However, the alloying ability of the W-Cu, W-Fe, W-Cr and W-Ni is poor, and there is a weak chemical interaction between W and Cu/Cr/Fe/Ni atoms.
- The impurity elements Cr, Cu, Fe, Mn, Mo and Ni all affect the mechanical strength of pure tungsten metal, especially Cu and Ni. Fe element performs well in improving the ductility of pure W metal, followed by Ni, Cu, Cr and Mn, and the worst is Mo. The impurities Cu, Fe, Mn and Ni can improve the anisotropy of pure tungsten metal, while the impurities Cr and Mo result in more serious anisotropy of pure tungsten metal.
- The transition metal Cu impurity has the greatest influence on the melting point and hardness of pure W metal, while the transition metal Mo impurity has the least effect.
- The metallic bonding of the W-TM alloys is strengthened while covalent bonding is reduced. The metallicity of pure W metal can be enhanced by doping it with Fe or Mn, while doping with Cr, Cu, Mo and Ni reduces the metallicity of pure W metal, of which the W-Cu alloy has the worst metallicity.
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Strain | Change of Total Energy |
---|---|
Composition | C11 (GPa) | C12 (GPa) | C44 (GPa) | V (Å3) | LC (Å) | Ef (eV/atom) | |
---|---|---|---|---|---|---|---|
Pure W | 529.937 | 211.189 | 140.594 | 32.022 | 3.1755 | 0.00000 | 8.58829 |
Experiment | 533.9 [40] | 205.1 [40] | 163.3 [40] | 3.165 [40] | |||
Experiment | 532.55 [41] | 204.95 [41] | 163.13 [41] | 3.165 [41] | |||
Experiment | 533 [45] | 205 [45] | 163 [45] | ||||
Theory | 553 [45,46] | 207 [45,46] | 163 [45,46] | 8.45 [24] | |||
W53Cr1 | 522.391 | 210.153 | 136.216 | 31.870 | 3.1705 | 0.00324 | 8.50110 |
W53Cu1 | 508.069 | 211.512 | 136.858 | 31.921 | 3.1722 | 0.02157 | 8.46980 |
W53Fe1 | 513.013 | 213.208 | 136.862 | 31.850 | 3.1698 | 0.01760 | 8.50635 |
W53Mn1 | 519.316 | 211.177 | 137.715 | 31.853 | 3.1700 | -0.01173 | 8.49174 |
W53Mo1 | 523.787 | 210.048 | 136.617 | 32.010 | 3.1751 | -0.00352 | 8.55048 |
W53Ni1 | 509.806 | 212.978 | 137.574 | 31.871 | 3.1705 | 0.01477 | 8.50091 |
Composition | B (GPa) | G (GPa) | E (GPa) | B/G | ν | C’ (GPa) | A |
Pure W | 317.438 | 148.106 | 384.518 | 2.1433 | 0.2981 | 35.2972 | 0.882 |
W53Cr1 | 314.232 | 144.177 | 375.155 | 2.1795 | 0.3010 | 36.9685 | 0.873 |
W53Cu1 | 310.364 | 141.426 | 368.332 | 2.1945 | 0.3022 | 37.3271 | 0.923 |
W53Fe1 | 313.143 | 142.078 | 370.240 | 2.2040 | 0.3029 | 38.1730 | 0.913 |
W53Mn1 | 313.890 | 144.257 | 375.280 | 2.1759 | 0.3007 | 36.7310 | 0.894 |
W53Mo1 | 314.627 | 144.718 | 376.439 | 2.1741 | 0.3006 | 36.7151 | 0.871 |
W53Ni1 | 311.920 | 141.910 | 369.669 | 2.1980 | 0.3025 | 37.7018 | 0.927 |
Composition | ρ (g·cm−3) | M (g/mol) | Acoustic Velocity (m·s−1) | ΘD (K) | |||
---|---|---|---|---|---|---|---|
vs | vl | vm | This Work | Ref. [65] | |||
Pure W | 19.0738 | 183.8400 | 2786.56 | 5195.75 | 3111.78 | 367.579 | 333.4 |
W53Cr1 | 18.9097 | 181.3984 | 2761.25 | 5175.28 | 3084.65 | 364.949 | — |
W53Cu1 | 18.9015 | 181.6122 | 2735.38 | 5137.75 | 3056.21 | 361.389 | — |
W53Fe1 | 18.9288 | 181.4696 | 2739.70 | 5152.78 | 3061.32 | 362.263 | — |
W53Mn1 | 18.9251 | 181.4529 | 2760.89 | 5171.97 | 3084.14 | 364.951 | — |
W53Mo1 | 18.9117 | 182.2122 | 2766.28 | 5180.71 | 3090.11 | 365.062 | — |
W53Ni1 | 18.9220 | 181.5224 | 2738.57 | 5146.28 | 3059.88 | 362.014 | — |
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Jiang, D.; Wu, M.; Liu, D.; Li, F.; Chai, M.; Liu, S. Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study. Metals 2019, 9, 967. https://doi.org/10.3390/met9090967
Jiang D, Wu M, Liu D, Li F, Chai M, Liu S. Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study. Metals. 2019; 9(9):967. https://doi.org/10.3390/met9090967
Chicago/Turabian StyleJiang, Diyou, Musheng Wu, Desheng Liu, Fangfang Li, Minggang Chai, and Sanqiu Liu. 2019. "Structural Stability, Electronic Structures, Mechanical Properties and Debye Temperature of Transition Metal Impurities in Tungsten: A First-Principles Study" Metals 9, no. 9: 967. https://doi.org/10.3390/met9090967