相关论文: A Thermochemical Database from High-throughput Fir…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…
The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The ground state phases were determined from first principles…
Standard enthalpies of formation are used for assessing the efficiency and safety of chemical processes in the chemical industry. However, the number of compounds for which the enthalpies of formation are available is many orders of…
A database for the Cr-Ni-V system was constructed by modeling the binary Cr-V and ternary Cr-Ni-V systems using the CALPHAD approach aided by density functional theory (DFT)-based first-principles calculations and ab initio molecular…
Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance…
The Invar effect in ferromagnetic Fe-Ni, Fe-Pt, and Fe-Pd alloys is investigated theoretically by means of a computationally efficient scheme. The procedure can be divided into two stages: study of magnetism and calculations of structural…
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…
We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their…
In-situ transmission electron microscopy (TEM) studies reveal key insights into the structural and chemical evolution of nanoparticles (NPs) under external stimuli like heating and biasing, which is critical for evaluating their suitability…
High-entropy alloys are characterized by high configurational entropy. Since the discovery of high-entropy alloys (HEA) in 2004, entropy engineering has provided a promising direction for exploiting composition, lattice disorder, band…
Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamentally expanded the choices of industries such as materials…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
The importance of databases of reliable and accurate data in chemistry has substantially increased in the past two decades. Their main usage is to parametrize electronic structure theory methods, and to assess their capabilities and…
Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…