相关论文: First-principles high-throughput screening of shap…
Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…
An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…
The magnetic ground state of the ferromagnetic shape memory alloy of nominal composition Cu$_{2.84}$Mn$_{0.44}$Al$_{0.72}$ was investigated. The sample shows reentry of a glassy magnetic phase below the martensitic transition temperature,…
Shape Memory Alloys (SMAs) are a unique class of intermetallic alloys that can cyclically sustain large deformations and recover a designed geometry through a solid-to-solid phase transformation. SMAs provide favorable actuation energy…
Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin-polarized in…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
The magnetic properties of Mn$_{2}$Ni$_{(1+x)}$In$_{(1-x)}$ ($x$ = 0.5, 0.6, 0.7) and Mn$_{(2-y)}$Ni$_{(1.6+y)}$In$_{0.4}$ ($y$ = -0.08, -0.04, 0.04, 0.08) shape memory alloys have been studied. Magnetic interactions in the martensitic…
To date only a few two-dimensional (2D) magnetic crystals were experimentally confirmed, such as CrI3 and CrGeTe3, all with very low Curie temperatures (TC). High-throughput first-principles screening over a large set of materials yields 89…
The phenomenological theory of martensite crystallography (PTMC) developed in the 1950s explains the main crystallographic and microstructural features of martensite in shape memory alloys, such as the habit planes of bi-variant laminate…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
Shape memory alloys (SMAs) exhibit hysteresis behaviors upon stress and temperature induced loadings. In this contribution, we focus on numerical simulations of microstructure evolution of cubic-to-tetragonal martensitic phase…
Martensites are materials that undergo diffusionless, solid-state transitions. The martensitic transition yields properties that depend on the history of the material and may allow it to recover its previous shape after plastic deformation.…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
Shape memory alloys are remarkable 'smart' materials used in a broad spectrum of applications, ranging from aerospace to robotics, thanks to their unique thermomechanical coupling capabilities. Given the complex properties of shape memory…
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…
The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…
In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY$_p$Y$^\prime_{1-p}$S (Y, Y$^\prime$ = V, Cr, Mn, Fe, Co, Ni and $\mathit{p}$ = 0, 0.25, 0.5, 0.75, 1). Starting with 243…