相关论文: CALPHAD-based modelling of the temperature-composi…
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…
We consider a free surface thin film placed on a thermally conductive substrate and exposed to an external heat source in a setup where the heat absorption depends on the local film thickness. Our focus is on modeling film evolution while…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
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 method is reported for measuring the thickness and uniformity of thin films of solidified gas targets. The energy of alpha particles traversing the film is measured and the energy loss is converted to thickness using the stopping power.…
We present a comparative study of copper film growth with a constant energy neutral beam, thermal evaporation, dc magnetron sputtering, high-power impulse magnetron sputtering (HiP-IMS), and bipolar HiPIMS, through molecular dynamics…
Phase transitions in metastable $\alpha$-, $\kappa(\epsilon)$-, and $\gamma$-Ga$_2$O$_3$ films to thermodynamically stable $\beta$-Ga$_2$O$_3$ during annealing in air, N$_2$, and vacuum have been systematically investigated via in-situ…
For the manufacturing of thin films of solution-processable organic semiconductors, e.g. for organic photovoltaics (OPV), meniscus guided-coating techniques are the method of choice for large-scale industrial applications. However, the…
Glasses formed by physical vapor deposition (PVD) are an interesting new class of materials, exhibiting properties thought to be equivalent to those of glasses aged for thousands of years. Exerting control over the structure and properties…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
This paper presents a study of accuracy issues in thermal modeling of high power LED modules on system level. Both physical as well as numerical accuracy issues are addressed. Incorrect physical assumptions may result in seemingly correct,…
Phase pure \b{eta}-(AlxGa1-x)2O3 thin films are grown on (001) oriented \b{eta}-Ga2O3 substrates via metalorganic chemical vapor deposition (MOCVD). By systematically tuning the precursor molar flow rates, the epitaxial growth of coherently…
Gas-liquid-solid multiphase systems are ubiquitous in engineering applications, e.g. inkjet printing, spray drying and coating. Developing a numerical framework for modelling these multiphase systems is of great significance. An improved,…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
The present work deals with the synthesis of crystalline carbon nitride thin films by microwave plasma assisted chemical vapour deposition in N$_2$/CH$_4$ gas mixture. The discharge analysis by optical emission spectroscopy shows that the…
We report the fabrication of MgB2 with bulk superconducting properties by conventional solid state methods at temperatures as low as 550 C. Mg deficiencies of the type Mg1-xB2 were tested. Tc was found to decrease by about 1K at large x,…
Bulk solid state synthesis of nitride materials usually leads to thermodynamically stable, cation-ordered crystal structures, whereas thin film synthesis tends to favor disordered, metastable phases. This dichotomy is inconvenient both for…
Transition metal dichalcogenides (TMDs) represent a large family of high-quality 2D materials with attractive electronic, thermal, chemical, and mechanical properties. Chemical vapour deposition (CVD) technique is currently the most…