Modified embedded-atom method interatomic potentials for the Ti–C and Ti–N binary systems

Elastic and thermodynamic properties of TiC from first-principles calculations

“…Dridi et al [10] studied the effect of vacancies on the structural and electronic properties in substoichiometric TiC x using a full-potential linear augmented plane-wave (FP-LAPW) method. Kim et al [2] employed modified embedded-atom method (MEAM) to investigate the fundamental physical properties-structural properties (enthalpy of formation, lattice parameter and dilute heat of solution), elastic properties (bulk modulus, elastic constants), thermal properties (thermal linear expansion, melting points) of TiC. Yang et al [11] and Jochym et al [12] investigated the elastic properties and phonon dispersion curves of TiC by using pseudopotential plane wave method, respectively.…”

“…Up to now, a few theoretical methods have been applied to the calculation of the elastic constants of TiC, such as the modified embedded-atom method (MEAM) [2], the firstprinciples plane wave in the scheme of generalized gradient approximation (GGA) [11] and local density approximation (LDA) [12], and the hybrid full-potential augmented plane-wave plus local orbitals method [14]. In this work, we focus on investigating the elastic constants and the thermodynamic properties of TiC by the plane-wave pseudo potential density function theory (DFT) method [15,16].…”

“…As one of the transition-metal carbides, Titanium Carbide (TiC) is widely used as the main constituent in metal cutting tools and coating materials for surface protection due to its extreme hardness, high melting temperature and excellent corrosion resistance [1,2]. In addition, TiC is an important constituent and strengthening phase for nickel-base super alloys, metal matrix composites (MMCs) and intermetallic matrix composites (IMCs), and can dramatically improve the mechanical performance of these materials [3].…”

Physical properties of tetragonal transition-metal borides Nb2MB2 (M = Mo, W, Re or Os) with a new superstructure

“…Hard materials are of considerable interest and practical importance because of their excellent properties, such as high wear resistance to oxidation, high conductivity and refractory properties [1]. Many researchers have exerted great effort in the search for novel materials with hardnesses comparable with or exceeding that of diamond.…”

A Semi-Empirical Atomistic Approach in Materials Research

“…Recently, the MEAM was modified once again by Lee and Baskes [4,5] such that the interactions among second nearest-neighbor atoms were partially considered and thus some critical shortcomings of the original MEAM were overcome. The generalized MEAM (second nearest neighbor or 2NN MEAM) has been applied to a wide range of elements including bcc, [5] fcc, [6] hcp [7] metals, manganese, [8] diamond structured elements such as carbon, [9] silicon, [10] germanium, [11] gaseous elements (H, N, O), [2] and to binary systems between different types of elements, e.g., Fe-Cu, [12] Fe-Pt, [13] Fe-Ti, [14] Fe-Mn, [8] Ni-W, [15] Fe-C, [16] Fe-N, [17] Fe-H, [18] Ti-C, [19] and Ti-N [19] systems. The performance of the 2NN MEAM potentials of some elements and alloy systems will be demonstrated by applying them to describe fundamental physical properties of relevant materials.…”