Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 x 1) System

被引：26
作者：
Almyras, G. A. [1 ]
Sangiovanni, D. G. [2 ,3 ]
Sarakinos, K. [1 ]
机构：
[1] Linkoping Univ, Dept Phys Chem & Biol, Nanoscale Engn Div, SE-58183 Linkoping, Sweden
[2] Ruhr Univ Bochum, ICAMS, Atomist Modelling & Simulat, D-44801 Bochum, Germany
[3] Linkoping Univ, Dept Phys Chem & Biol, Theoret Phys Div, SE-58183 Linkoping, Sweden
来源：
MATERIALS | 2019年 / 12卷 / 02期
基金：
瑞典研究理事会;
关键词：
titanium-aluminum nitride; Ti-Al-N; MD simulations; molecular dynamics; interatomic potential; MEAM; force-field model; spinodal decomposition; phase stability; TI-AL-N; TRANSITION-METAL NITRIDES; EQUATION-OF-STATE; ROCK-SALT PHASE; III-V NITRIDES; AB-INITIO; THERMAL-STABILITY; ALUMINUM NITRIDE; MOLECULAR-DYNAMICS; ELASTIC-CONSTANTS;
D O I：
10.3390/ma12020215
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 x 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model's predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of approximate to 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.
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页数：26
相关论文
共 142 条
[1]   Phase Stability and Elasticity of TiAlN [J].
Abrikosov, Igor A. ;
Knutsson, Axel ;
Alling, Bjorn ;
Tasnadi, Ferenc ;
Lind, Hans ;
Hultman, Lars ;
Oden, Magnus .
MATERIALS, 2011, 4 (09) :1599-1618
[2]   LATTICE-PARAMETERS AND THERMAL-EXPANSION OF TI(CXN1-X), ZR(CXN1-X), HF(CXN1-X) AND TIN1-X FROM 298-K TO 1473-K AS INVESTIGATED BY HIGH-TEMPERATURE X-RAY-DIFFRACTION [J].
AIGNER, K ;
LENGAUER, W ;
RAFAJA, D ;
ETTMAYER, P .
JOURNAL OF ALLOYS AND COMPOUNDS, 1994, 215 (1-2) :121-126
[3]   Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations [J].
Alling, B. ;
Ruban, A. V. ;
Karimi, A. ;
Peil, O. E. ;
Simak, S. I. ;
Hultman, L. ;
Abrikosov, I. A. .
PHYSICAL REVIEW B, 2007, 75 (04)
[4]   Configurational disorder effects on adatom mobilities on Ti1-xAlxN(001) surfaces from first principles [J].
Alling, B. ;
Steneteg, P. ;
Tholander, C. ;
Tasnadi, F. ;
Petrov, I. ;
Greene, J. E. ;
Hultman, L. .
PHYSICAL REVIEW B, 2012, 85 (24)
[5]   Unified cluster expansion method applied to the configurational thermodynamics of cubic Ti1-xAlxN [J].
Alling, B. ;
Ruban, A. V. ;
Karimi, A. ;
Hultman, L. ;
Abrikosov, I. A. .
PHYSICAL REVIEW B, 2011, 83 (10)
[6]   Pressure enhancement of the isostructural cubic decomposition in Ti1-xAlxN [J].
Alling, B. ;
Oden, M. ;
Hultman, L. ;
Abrikosov, I. A. .
APPLIED PHYSICS LETTERS, 2009, 95 (18)
[7]   First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1-xAlxN1-y [J].
Alling, B. ;
Karimi, A. ;
Hultman, L. ;
Abrikosov, I. A. .
APPLIED PHYSICS LETTERS, 2008, 92 (07)
[8]   Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study [J].
Alling, B. ;
Karimi, A. ;
Abrikosov, I. A. .
SURFACE & COATINGS TECHNOLOGY, 2008, 203 (5-7) :883-886
[9]  
Anglezio-Abautret F., 1991, Journal of the European Ceramic Society, V8, P299, DOI 10.1016/0955-2219(91)90124-I
[10]   GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS [J].
BARONI, S ;
GIANNOZZI, P ;
TESTA, A .
PHYSICAL REVIEW LETTERS, 1987, 58 (18) :1861-1864
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