| Title | Design of high-strength refractory complex solid-solution alloys |
| Publication Type | Journal Article |
| Year of Publication | 2018 |
| Authors | Singh, P, Sharma, A, Smirnov, AV, Diallo, MS, Ray, PK, Balasubramanian, G, Johnson, DD |
| Journal | Npj Computational Materials |
| Volume | 4 |
| Pagination | 8 |
| Date Published | 03 |
| Type of Article | Article |
| ISBN Number | 2057-3960 |
| Accession Number | WOS:000428500400001 |
| Keywords | approximation, chemistry, coherent-potential, density-functional theory, electronic-structure, high-entropy alloy, Materials Science, metallic alloys, Microstructure, molecular-dynamics, ni-zn system, plasticity, range |
| Abstract | Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly reduced entropy. For refractory Mo-W-Ta-Ti-Zr, we showcase KKR electronic structure methods via the coherent-potential approximation to identify alloys over five-dimensional design space with improved mechanical properties and necessary global (formation enthalpy) and local (short-range order) stability. Deformation is modeled with classical molecular dynamic simulations, validated from our first-principle data. We predict complex solid-solution alloys of improved stability with greatly enhanced modulus of elasticity (3x at 300 K) over near-equiatomic cases, as validated experimentally, and with higher moduli above 500 K over commercial alloys (2.3x at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects. |
| DOI | 10.1038/s41524-018-0072-0 |
| Custom 1 | Mapping and Manipulating |
| Custom 2 | High Temperature Alloys |
