During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science—promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

https://www.tcd.ie/Physics/people/Graham.Cross/SF%20Poster%202011/Schuh-ActaMater07-Mechanical%20behaviour%20of%20amorphous%20alloys.pdf

Mechanical behavior of amorphous alloys

Glassy metals not only exhibit technologically interesting properties, e.g. high fracture strength, excellent soft magnetic behaviour and good corrosion resistance, they also constitute ideal materials for the studies of low-temperature transport, critical behaviour and electrical properties of disordered metals. Considerable efforts at understanding their structure, atomic and electronic transport properties and low-temperature behaviour have been made. The author describes the nature of the glassy state, various quenching techniques and glass-forming alloys, and discusses structural models, experimental structural data and atomic transport properties including diffusivities and kinetics of structural relaxation, magnetic aging and crystallisation. The mechanical properties and magnetic behaviour are summarised, with emphasis laid on the influence of modification of these properties due to changes in structural and chemical disorder and states of magnetisation. Finally the electrical transport properties, spin wave excitations and critical behaviour, thermal and acoustic behaviour at very low temperatures, and chemical properties are presented.

REVIEW ARTICLE: Glassy metals

Difference in compressive and tensile fracture mechanisms of Zr59CU20Al10Ni8Ti3 bulk metallic glass

Introduction Motivation Advanced Materials Rapid Solidification Processing Mechanical Alloying Outline of the Book Metallic Glasses Distinction between Crystals and Glasses Differences between Amorphous Alloys and Metallic Glasses The Concepts of Glass Formation Thermodynamics and Kinetics of Glass Formation Methods to Synthesize Metallic Glasses Bulk Metallic Glasses Potential Resources of Literature on Metallic Glasses Glass-Forming Ability of Alloys Critical Cooling Rate Reduced Glass Transition Temperature Deep Eutectics Topological Models Bulk Metallic Glasses Inoue Criteria Exceptions to the Above Criteria New Criteria Transformation Temperatures of Glasses Thermodynamic Modeling Structural and Topological Parameters Physical Properties Computational Approaches Miscellaneous Criteria Criteria for Glass Formation by Non-Solidification Methods Synthesis of Bulk Metallic Glasses Principles of Rapid Solidification Processing General Techniques to Achieve High Rates of Solidification Melt Spinning Bulk Metallic Glasses Bulk Metallic Glass Casting Methods Bulk Metallic Glass Composites Mechanical Alloying Bulk Metallic Glass Foams Crystallization Behavior Methodology Crystallization Modes in Melt-Spun Ribbons Differences in the Crystallization Behavior between Melt-Spun Ribbons and Bulk Metallic Glasses Thermal Stability of Metallic Glasses Crystallization Temperatures and Their Compositional Dependence Annealing of Bulk Metallic Glasses Effect of Environment Effect of Pressure during Annealing Physical Properties Density Thermal Expansion Diffusion Electrical Resistivity Specific Heat Viscosity Corrosion Behavior Terminology and Methodology Copper-Based Bulk Metallic Glasses Iron-Based Bulk Metallic Glasses Magnesium-Based Bulk Glassy Alloys Nickel-Based Bulk Metallic Glasses Titanium-Based Bulk Metallic Glasses Zirconium-Based Bulk Metallic Glasses Other Bulk Metallic Glassy Alloys Mechanical Behavior Deformation Behavior Deformation Maps Temperature Rise at Shear Bands Strength Ductility Fatigue Yield Behavior BMG Composites Magnetic Properties Soft Magnetic Materials Nanocrystalline Alloys Hard Magnetic Materials Applications Special Characteristics of Bulk Metallic Glasses Structural Applications Chemical Applications Magnetic Applications Miscellaneous Applications Epilogue Size and Shape Mechanical Properties Magnetic Properties Fundamental Properties Index References appear at the end of each chapter.

Bulk Metallic Glasses

By the use of homogeneous dispersion of nanoscale quasicrystalline particles in fcc-Al phase, new Al-based alloys with useful mechanical properties were developed. The structure consists of nanoscale icosahedral particles with a size of 30–50 nm surrounded by fcc-Al with a thickness of about 5–10 nm and no high-angle grain boundary is observed in the Al phase. The icosahedral phase has a high volume fraction of 60–70%. The unique structure is formed by the unique solidification mode in which the icosahedral phase precipitates as a primary phase followed by solidification of Al phase from the remaining liquid. The features of mechanical properties for the nanoquasicrystalline alloys are classified into three types, i.e. high tensile strength type of 800 MPa in Al–Cr–Ce–Co and Al–Mn–Ce–Co systems high elongation type of 30% in Al–Mn–Cu–Co system and high elevated temperature strength type of 500 MPa at 473 K and 350 MPa at 573 K in Al–Fe–Cr–Ti system. These mechanical properties are superior to those for the conventional Al-based crystalline alloys and the extension of the new Al-based alloys to practical application has also been described.

High-strength aluminum alloys containing nanoquasicrystalline particles

Fabrications and mechanical properties of bulk amorphous, nanocrystalline, nanoquasicrystalline alloys in aluminum-based system

Superplasticity in Pd40Ni40P20 metallic glass

We have investigated the deformation behavior of a Pd 40 Ni 40 P 20 (at.%) metallic glass ribbon that has a wide supercooled liquid region of 73 K The supercooled liquid above the glass transition temperature exhibited large elongation exceeding 1000% over a wide range of strain rate (10 -4 s - to 10° s -1 ), which was similar to a high-strain-rate superplasticity in polycrystalline materials. On the tensile test at 620 K (1.07T g , 0.64T m ) and at 1.7×10 -1 s -1 , no fracture occurred at the elongation limit (1260 %) of the tensile test setup used in this study. The metallic glass, moreover, has many advantages as compared with the polycrystalline superplastic materials. We can say that the metallic glasses with a wide supercooled liquid region are a new type of high-strain-rate superplastic materials.

Superplasticity in Pd40Ni40P20 Metallic Glass

By the dispersion of nanoscale quasicrystalline (Q) particles in f.c.c.-Al or Zr-based glassy phase, new Al- and Zr-based alloys with good mechanical properties were developed in a high Al content range of 93–95 at.% of Al–Cr(or Mn)–Co–Ce, Al–Mn–Co–Cu and Al–Cr–Fe–Ti systems and in Zr65Al7.5Ni10Cu17.5−xMx (M=Ag or Pd; x=5 and 10 at.%) systems. The structure consists of Q-particles with a size of 30–50 nm surrounded by Al with a thickness of 5–10 nm for the Al-based alloys and Q-particles with a size of about 30 nm surrounded by glassy phase with a thickness of less than 1 nm for the Zr-based alloys. The Q-phase has high volume fractions (Vf) of 60–70% for the former alloys and 80–90% for the latter alloys. The former structure is formed by the solidification mode in which the Q-phase precipitates as a primary phase, followed by precipitation of Al from the remaining liquid. The latter structure results from homogeneous nucleation and slow growth from the glassy phase. The high Vf of the Q-particles is presumably due to the existence of randomly oriented icosahedral clusters in the supercooled liquid of the Al- and Zr-based alloys. The features of mechanical properties are classified into four types, i.e., high-strength type of 800 MPa in Al–(Mn, Cr)–Ce–Co systems, high elongation type of 30% in Al–Mn–Co–Cu system, high-elevated temperature strength type of 350 MPa at 573 K in Al–Fe–Cr–Ti system, and high-strength type of 1900 MPa in the Zr-based system. These mechanical properties are promising for the future extension of the new Al- and Zr-based alloys to practical materials.

High-strength aluminum- and zirconium-based alloys containing nanoquasicrystalline particles

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