Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

The family of 2D transition metal carbides, carbonitrides and nitrides (collectively referred to as MXenes) has expanded rapidly since the discovery of Ti3C2 in 2011. The materials reported so far always have surface terminations, such as hydroxyl, oxygen or fluorine, which impart hydrophilicity to their surfaces. About 20 different MXenes have been synthesized, and the structures and properties of dozens more have been theoretically predicted. The availability of solid solutions, the control of surface terminations and a recent discovery of multi-transition-metal layered MXenes offer the potential for synthesis of many new structures. The versatile chemistry of MXenes allows the tuning of properties for applications including energy storage, electromagnetic interference shielding, reinforcement for composites, water purification, gas- and biosensors, lubrication, and photo-, electro- and chemical catalysis. Attractive electronic, optical, plasmonic and thermoelectric properties have also been shown. In this Review, we present the synthesis, structure and properties of MXenes, as well as their energy storage and related applications, and an outlook for future research. More than twenty 2D carbides, nitrides and carbonitrides of transition metals (MXenes) have been synthesized and studied, and dozens more predicted to exist. Highly electrically conductive MXenes show promise in electrical energy storage, electromagnetic interference shielding, electrocatalysis, plasmonics and other applications.

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2D metal carbides and nitrides (MXenes) for energy storage

http://liu.diva-portal.org/smash/get/diva2:303552/FULLTEXT01

The Mn+1AXn phases: Materials science and thin-film processing

The MAX phases are a group of layered ternary compounds with the general formula Mn+1AXn (M: early transition metal; A: group A element; X: C and/or N; n = 1–3), which combine some properties of metals, such as good electrical and thermal conductivity, machinability, low hardness, thermal shock resistance and damage tolerance, with those of ceramics, such as high elastic moduli, high temperature strength, and oxidation and corrosion resistance. The publication of papers on the MAX phases has shown an almost exponential increase in the past decade. The existence of further MAX phases has been reported or proposed. In addition to surveying this activity, the synthesis of MAX phases in the forms of bulk, films and powders is reviewed, together with their physical, mechanical and corrosion/oxidation properties. Recent research and development has revealed potential for the practical application of the MAX phases (particularly using the pressureless sintering and physical vapour deposition coating rout...

Progress in research and development on MAX phases: a family of layered ternary compounds

The more than 60 ternary carbides and nitrides, with the general formula Mn+1AXn—where n = 1, 2, or 3; M is an early transition metal; A is an A-group element (a subset of groups 13–16); and X is C and/or N—represent a new class of layered solids, where Mn+1Xn layers are interleaved with pure A-group element layers. The growing interest in the Mn+1AXn phases lies in their unusual, and sometimes unique, set of properties that can be traced back to their layered nature and the fact that basal dislocations multiply and are mobile at room temperature. Because of their chemical and structural similarities, the MAX phases and their corresponding MX phases share many physical and chemical properties. In this paper we review our current understanding of the elastic and mechanical properties of bulk MAX phases where they differ significantly from their MX counterparts. Elastically the MAX phases are in general quite stiff and elastically isotropic. The MAX phases are relatively soft (2–8 GPa), are most readily machinable, and are damage tolerant. Some of them are also lightweight and resistant to thermal shock, oxidation, fatigue, and creep. In addition, they behave as nonlinear elastic solids, dissipating 25% of the mechanical energy during compressive cycling loading of up to 1 GPa at room temperature. At higher temperatures, they undergo a brittle-to-plastic transition, and their mechanical behavior is a strong function of deformation rate.

Elastic and Mechanical Properties of the MAX Phases

In this work, a bulk Nb4AlC3 ceramic was prepared by an in situ reaction/hot pressing method using Nb, Al, and C as the starting materials. The reaction path, microstructure, physical, and mechanical properties of Nb4AlC3 were systematically investigated. The thermal expansion coefficient was determined as 7.2 × 10−6 K−1 in the temperature range of 200°–1100°C. The thermal conductivity of Nb4AlC3 increased from 13.5 W·(m·K)−1 at room temperature to 21.2 W·(m·K)−1 at 1227°C, and the electrical conductivity decreased from 3.35 × 106 to 1.13 × 106Ω−1·m−1 in a temperature range of 5–300 K. Nb4AlC3 possessed a low hardness of 2.6 GPa, high flexural strength of 346 MPa, and high fracture toughness of 7.1 MPa·m1/2. Most significantly, Nb4AlC3 could retain high modulus and strength up to very high temperatures. The Young's modulus at 1580°C was 241 GPa (79% of that at room temperature), and the flexural strength could retain the ambient strength value without any degradation up to the maximum measured temperature of 1400°C.

In Situ Reaction Synthesis, Electrical and Thermal, and Mechanical Properties of Nb4AlC3

The layered ternary and quaternary carbides in Zr-Al(Si)-C and Hf-Al(Si)-C systems with general formulae of ( T C) n Al 3 C 2 , ( T C) n Al 4 C 3 and (TC) n [Al(Si)] 4 C 3 (where T  = Zr or Hf, n  = 1, 2, 3…) have attracted increasing attentions due to their fascinating properties such as high specific stiffness, high strength and fracture toughness, refractory, machinability by electrical discharge method, thermal shock resistance, as well as high-temperature and ultrahigh-temperature oxidation resistance. The combination of these properties makes them promising as structural components or coatings for high- and ultrahigh-temperature applications. In this review, the progresses on processing, and structure–property relationships of the novel layered carbides are comprehensively outlined. The crystal structure characteristics are introduced first. Then, methods for processing powders and bulk samples are summarized. The third section focuses on the multi-scale structure–property relationships. Finally, the potential applications and further trends in tailoring the properties and developing low cost processing methods are highlighted.

Synthesis and structure-property relationships of a new family of layered carbides in Zr-Al(Si)-C and Hf-Al(Si)-C systems

Bulk Ta4AlC3 ceramic was prepared by an in situ reaction synthesis/hot-pressing method using Ta, Al, and C powders as the starting materials. The lattice parameter and a new set of X-ray diffraction data were obtained. The physical and mechanical properties of Ta4AlC3 ceramic were investigated. Ta4AlC3 is a good electrical and thermal conductor. The flexural strength and fracture toughness are 372 MPa and 7.7 MPa center dot m(1/2), respectively. Typically, plate-like layered grains contribute to the damage tolerance of Ta4AlC3. After indentation up to a 200 N load, no obvious degradation of the residual flexural strength of Ta4AlC3 was observed, demonstrating the damage tolerance of this ceramic. Even at above 1200 degrees C in air, Ta4AlC3 still retains a high strength and shows excellent thermal shock resistance, which renders it a promising high-temperature structural material.

Physical and Mechanical Properties of Bulk Ta4AlC3 Ceramic Prepared by an In Situ Reaction Synthesis/Hot‐Pressing Method

A dense V2AlC ceramic was synthesized by an in situ reaction/hot pressing method using V, Al, and C powders as starting materials. The reaction path was investigated. It was found that V2AlC was produced by a reaction between Al8V5 and C. Single -phase V2AlC could be prepared using the optimized molar ratio of V:Al:C=2:1.2:0.9. The grain sizes of as-prepared V2AlC samples were temperature dependent. On increasing the temperature from 1400° to 1700°C, the mean grain size of V2AlC increased from 49 μm in length and 19 μm in width to 405 μm in length and 106 μm in width. The V2AlC sample sintered at 1500°C exhibited the highest flexural strength of 289 MPa and a fracture toughness of 5.7 MPa·m1/2, while the V2AlC sample prepared at 1400°C showed the highest compressive strength of 742 MPa. The sample sintered at 1700°C possessed the highest damage tolerance. Additionally, V2AlC could retain a high degree of Young's modulus up to 1200°C. Below 800°C, V2AlC showed excellent thermal shock resistance.

In Situ Reaction Synthesis and Mechanical Properties of V2AlC

In this paper, we predicted the possible mechanical properties and presented the electronic structure of Zr(3)Al(3)C(5) by means of first-principles pseudopotential total energy method. The equation of state, elastic parameters (including the full set of second order elastic coefficients, bulk and shear moduli, Young's moduli, and Poisson's ratio), and ideal tensile and shear strengths are reported and compared with those of the binary compound ZrC. Furthermore, the bond relaxation and bond breaking under tensile and shear deformation from elasticity to structural instability are illustrated. Because shear induced bond breaking occurs inside the NaCl-type ZrC(x) slabs, the ternary carbide is expected to have high hardness and strength, which are related to structural instability under shear deformation, similar to the binary carbide. In addition, mechanical properties are interpreted by analyzing the electronic structure and chemical bonding characteristics accompanying deformation paths. Based on the present results, Zr(3)Al(3)C(5) is predicted to be useful as a hard ceramic for high temperature applications.

Lingfeng He

Papers

In Situ Reaction Synthesis, Electrical and Thermal, and Mechanical Properties of Nb4AlC3

Synthesis and structure-property relationships of a new family of layered carbides in Zr-Al(Si)-C and Hf-Al(Si)-C systems

Physical and Mechanical Properties of Bulk Ta4AlC3 Ceramic Prepared by an In Situ Reaction Synthesis/Hot‐Pressing Method

In Situ Reaction Synthesis and Mechanical Properties of V2AlC

First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr 3 Al 3 C 5