155 citations · 1.1k across the 27 of their papers we have counts for
27 papers
Density Functional Theory of Material Design Fundamentals and Applications
Ashish Kumar, Prashant Singh, Manoj K. Harbola
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based meth…
Vacancy formation energies and migration barriers in multi-principal element alloys
Ankit Roy, Prashant Singh, Ganesh Balasubramanian +1
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation…
Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys
Guillermo Vazquez, Prashant Singh, Daniel Sauceda +5
We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high…
Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys
Nikolai A Zarkevich, Prashant Singh, A. V. Smirnov +1
Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are p…
Towards Stacking Fault Energy Engineering in FCC High Entropy Alloys
Tasneem Khan, Tanner Kirk, Guillermo Vazquez +5
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many ye…
Pseudoelastic deformation in Mo-based refractory multi-principal element alloys
Aayush Sharma, Prashant Singh, Tanner Kirk +5
Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principalelement alloys. We present phase…