相关论文: Ab-initio tensile tests applied to BCC refractory …
Developing ductile refractory BCC alloys has remained a challenge. The intrinsic ductility (D) of an alloy is the ratio of surface energy ($\gamma_s$) and unstable stacking fault energy ($\gamma_{usfe}$). Lowering the valence electron…
Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while…
The all-electron exact muffin-tin orbitals method in combination with the coherent-potential appproximation has been employed to investigate the ideal tensile strengths of elemental V, Mo solids and V- and Mo-based random solid solutions.…
Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Meanwhile, further optimizing the chemical compositions of these alloys to achieve a combination of high…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use to search for optimal trade-offs between competing properties is hampered by high…
We demonstrate the development of a series of refractory high-entropy alloys containing aluminum AlRHEAs in the ordered BCC-B2 phase by varying the aluminum content within 10 to 25 atomic percent, with the goal of high strength and good…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
In this work, the elastic and thermodynamic properties of Pt$_{3}$Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at…
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
Multi-principal-element metallic alloys have created a growing interest that is unprecedented in metallurgical history, in exploring the property limits of metals and the governing physical mechanisms. Refractory high-entropy alloys (RHEAs)…
The present work deals with the microstructure and texture evolutions of a TWIP high entropy alloy at various temperatures. Toward this end, the tensile tests were conducted at temperatures ranging from 298 to 873 K under the strain rate of…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc)…
We have performed ab-initio tensile tests of bulk Al along different tensile axes, as well as perpendicular to different grain boundaries to determine mechanical properties such as interface energy, work of separation and theoretical…
Refractory multi-principal element alloys (MPEAs) are key research focus for excellent high-temp properties and engineering potential. Deformation mechanisms/mechanical behaviors of quaternary NbTaTiZr MPEA under high strain rates/extreme…
High entropy alloys are finding significant scientific interest due to their exotic microstructures and exceptional properties resulting thereof. These alloys have excellent corrosion resistance and may find broad range of applications from…
Ductile failure is studied in a bcc HfNbTaZr High Entropy Alloy (HEA) with a pre-existing void. Using molecular dynamics simulations of uniaxial tensile tests, we explore the effect of void radius on the elastic modulus and yield stress.…
Refractory high-entropy alloys, RHEAs, are promising high-temperature structural materials. Their large compositional space poses great design challenges for phase control and high strength-ductility synergy. The present research pioneers…