Related papers: Ab-initio simulation and experimental validation o…
The pseudoelastic and pseudoplastic properties of NiTi alloys result from the closeness of the structures between the B2 cubic austenite and the B19' monoclinic martensite, and the facility to transform one into each other. Until now, the…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
The current study reports the design of advanced light-weight materials for high-energy accelerator beampipe applications. The objective is to optimize the combined requirements of high radiation length and stiffness properties of the…
In this paper, a synergistic computational/experimental approach is presented for the rapid discovery and characterization of novel alloys within the compositionally complex (i.e., "medium/high entropy") refractory alloy space of…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
In this work we developed a practical and general modeling approach for thermal conductivity of metals and metal alloys that integrates ab initio and semiempirical physics-based models to maximize the strengths of both techniques. The…
Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
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)…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
A new method of combined loading was developed for manufacturing large - scale ingot of alpha-beta titanium alloy Ti-6Al-4V with the diameter of the gauge 120 mm and the length 300 mm. The process includes torsion with simultaneous tensile…
In this study we discuss the performance of approximate SQS supercell models in describing the cubic elastic properties of B1 (rocksalt) Ti$_{0.5}$Al$_{0.5}$N alloy by using a symmetry based projection technique. We show on the example of…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
Boron-doped molybdenum silicides have been already recognized as attractive candidates for space and ground ultra-high temperature applications far beyond limits of state-of-the-art nickel based superalloys. In this work, we are exploring a…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…