Bragg's Law Calculator (X-ray Diffraction nλ = 2d sinθ)
Bragg's law nλ = 2d sinθ is the cornerstone of X-ray crystallography — proposed in 1913 by the father-and-son team of William and Lawrence Bragg, it describes the constructive-interference condition for X-rays reflecting off parallel crystal planes. Enter any three of plane spacing d, Bragg angle θ, wavelength λ and order n, and the tool back-solves the fourth, showing the substituted working — handy for chemistry / physics A-level, undergraduate lab write-ups and routine powder-diffraction analysis.
Check inputs: d and λ must be > 0; θ must be in (0°, 90°); n must be a positive integer.
Result
—
Working
nλ = 2 d sinθ
Bragg's law gives the condition for constructive interference of X-rays reflected from parallel crystal planes — proposed by the Bragg father-and-son team in 1913, and the foundation of X-ray crystallography.
Reference: W.H. Bragg & W.L. Bragg, Proc. R. Soc. A 88, 428 (1913); Cullity & Stock, Elements of X-Ray Diffraction, 3rd ed.
Formula
n · λ = 2 · d · sinθ Rearrangements: θ = asin(n·λ / (2d)) d = n·λ / (2·sinθ) λ = 2·d·sinθ / n n = round(2·d·sinθ / λ)
- · d and λ must share the same length unit (Å is the crystallographic standard, where 1 Å = 0.1 nm; nm or pm work as long as both inputs use the same unit).
- · θ is the angle between the incident beam and the plane itself (not the surface normal). XRD plots are usually drawn against 2θ — divide by 2 before plugging into the formula.
- · Common laboratory X-ray wavelengths in Å: Cu Kα ≈ 1.5418, Mo Kα ≈ 0.7107, Co Kα ≈ 1.7902, Cr Kα ≈ 2.2910. Neutron diffraction λ ≈ 1–2.5 Å; 200 kV electron diffraction λ ≈ 0.0251 Å.
- · The highest accessible order is n_max = floor(2d / λ). A computed sin θ > 1 signals no real solution — usually the order is too high or the wavelength is too long.
- · Bragg's law gives only the angular condition for constructive interference — peak intensity is then governed by the structure factor, Lorentz-polarisation factor, multiplicity and Debye-Waller corrections.
- · References: W.H. Bragg & W.L. Bragg, Proc. R. Soc. A 88, 428 (1913); B.D. Cullity & S.R. Stock, Elements of X-Ray Diffraction, 3rd ed., Prentice-Hall 2001; International Tables for Crystallography Vol. C.
Frequently asked
Why do XRD plots use 2θ rather than θ on the x-axis?
Because the diffractometer physically measures the angle between the incident beam and the detector arm. In Bragg–Brentano geometry, when the sample rotates by θ the detector has to rotate by 2θ to catch the corresponding diffracted beam, so the instrument naturally reports 2θ. Divide it by two before plugging into the formula — a peak at 2θ = 31.7° corresponds to a Bragg angle of θ = 15.85°, and the θ in nλ = 2d sinθ is that 15.85°. When looking up d-spacings in powder databases (e.g. the ICDD PDF) check which convention the table uses.
Does Bragg's law only apply to X-rays?
No — it applies to any wave whose wavelength is comparable to the inter-plane spacing (λ ≈ d, i.e. roughly 0.01–10 Å). The three common probes are: (1) X-rays (1–2 Å) — desktop diffractometers; (2) neutrons (~1–2 Å) — especially sensitive to light atoms (H, Li); (3) electrons (~0.025 Å at 200 kV) — TEM / SAED. All three obey the same nλ = 2d sinθ equation; only the wave–matter interaction differs: X-rays scatter mostly off electrons, neutrons off nuclei, and electrons off both electron clouds and electrostatic potentials. The 1927 Davisson–Germer experiment confirmed the wave nature of electrons by recovering Bragg-like diffraction patterns and contributed to de Broglie's 1929 Nobel Prize.
What if the calculated sin θ comes out greater than 1?
sin θ > 1 simply means no real angle satisfies the Bragg condition for that combination of d, λ and n. The usual culprits are: (1) order n is too high — the highest accessible order is n_max = floor(2d / λ); above that there is no solution; (2) wavelength is too long — using λ ≈ 5 Å to probe d = 2 Å planes gives nλ ≥ 5 > 2d, which can never satisfy the equation; (3) the wrong d-spacing was assumed — double-check the (hkl) plane in your crystallographic data. Experimentally, switch to a shorter X-ray wavelength (e.g. Mo Kα instead of Cu Kα), pick a larger-d plane, or verify the 2θ → θ conversion in the instrument.
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