Engineering & manufacturing

Connect engineering materials challenges to atomistic processes across time and length scales.

Gain chemical and mechanistic insight to prevent corrosion, degradation, and failure.

Improve confidence in materials performance under extreme operating conditions.

Optimize manufacturing processes while accelerating development cycles through reduced prototyping and scrap.

Au Nanoparticle–Aluminum Plate Collision Dynamics

Large engineering corporations such as Lockheed Martin and Bosch use Materials Design software to improve materials performance in applications ranging from construction to engineering and manufacturing processes.

Materials modeling enables predictive understanding of how processing conditions—such as temperature, pressure, and composition—affect microstructure and properties, allowing engineers to optimize performance, durability, and manufacturability before physical prototyping. This reduces costly trial-and-error, accelerates product development cycles, and supports more efficient, reliable, and sustainable manufacturing.

Why Materials Design?

Steels and alloys: strength, corrosion resistance, phase stability, and durability.

Additive manufacturing: microstructure evolution, defect formation, solidification.

Coatings and surface engineering: oxidation, thermal resistance, degradation.

Friction, wear and lubrication: understanding from atomic to macroscopic scales.

Construction materials: stability under temperature, humidity, and pollutant exposure.

Polymer processing: mechanical properties, viscosity, and diffusion across membranes.

Example applications

Case studies

Lockheed Martin

Lockheed Martin researchers used MedeA with VASP and the MT elastic moduli module to calculate the elastic constants of Cr₂₃C₆ carbides from first principles — a critical input for understanding why high-chromium nickel alloys used in nuclear power systems are prone to intergranular cracking during welding. The simulation results showed that this carbide phase is roughly three times stiffer than the surrounding nickel matrix, generating local stresses at grain boundaries large enough to initiate cracking. These atomistic insights directly informed alloy design strategies — specifically the role of niobium and titanium additions — to improve weldability while maintaining the corrosion resistance required for nuclear applications.

Reference: Welding Journal, 2008, VOL. 87, 31-43

Bosch

Bosch researchers used MedeA to construct and pack realistic amorphous polymer models for polyamide 6,6 — a structural material relevant to automotive and electronics components — enabling atomistic simulation of how moisture uptake affects mechanical performance. This is the kind of property prediction that would otherwise require extensive and time-consuming physical testing.

Reference: J. Phys. Chem. B 2026, 130, 11, 3240–3248

Product highlights

Balance accuracy with computational efficiency appropriate for your problem. Choose between quantum accuracy using MedeA VASP, classical forcefield-based methods using MedeA LAMMPS, and continuum simulation with MedeA Phasefield.

Understand and mitigate materials degradation and aging. Chemical processes such as corrosion can be simulated with quantum accuracy using MedeA VASP. Polymer simulations using MedeA LAMMPS, as well as property modules such as MedeA P3C and MedeA Polymer Expert aid in studies of coatings.

Explore mechanical and elastic properties of materials using MedeA MT.

Simulate microstructure evolution, defect dynamics, and temperature/pressure-dependent properties with large molecular dynamics calculations using accurate classical force-fields or machine-learned potentials.

Model phenomena such as grain growth, phase separation, crack propagation, and grain boundary diffusion with MedeA Phasefield. Phasefield uses parameters obtained from atomistic modelling to simulate the evolution of systems at engineering time and length scales.

Create adiverse set of atomistic and mesoscopic structures to represent your material with MedeA Builders.

Study alloys and predict phase stability with MedeA UNCLE.

Automate computational workflows with MedeA Flowcharts.

All products